#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202395.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2202395_Fobs loop_ _publ_author_name 'Kraus, George A.' 'Choudhury, Prabir K.' 'Ellern, Arkady' _publ_section_title ; Methyl 6-bromo-2,3-dihydro-2-methylimidazo[2,1-b]oxazole-5-carboxylate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1735 _journal_page_last o1737 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.614 _cell_angle_gamma 90.000 _cell_length_a 7.1338 _cell_length_b 13.9806 _cell_length_c 9.4670 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.7526 _[local]_cod_data_source_file bt63662sup2.hkl _[local]_cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' Kra09 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.58 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 446.90 696.96 31.88 o 2 0 0 29841.00 35154.73 1552.12 o 3 0 0 7076.39 7317.83 229.57 o 4 0 0 1978.06 1902.82 87.57 o 5 0 0 1799.37 1776.91 83.54 o 6 0 0 2749.64 2989.22 138.42 o 7 0 0 171.13 213.89 23.81 o 8 0 0 652.77 783.32 47.22 o 1 1 0 2879.68 3178.86 81.53 o 2 1 0 37086.79 39808.97 1014.48 o 3 1 0 337.97 291.41 19.60 o 4 1 0 4983.81 5773.14 148.74 o 5 1 0 1680.50 1833.60 73.25 o 6 1 0 10.91 39.66 8.96 o 7 1 0 759.83 702.20 29.22 o 8 1 0 413.72 438.08 25.83 o 9 1 0 0.96 -10.09 19.77 o 0 2 0 62.28 61.75 3.63 o 1 2 0 210.26 174.82 5.41 o 2 2 0 4673.29 5066.73 129.93 o 3 2 0 925.03 957.83 26.05 o 4 2 0 3267.42 3487.85 90.78 o 5 2 0 211.22 184.46 12.64 o 6 2 0 473.92 462.96 30.87 o 7 2 0 287.80 329.87 29.86 o 8 2 0 56.15 84.15 13.95 o 9 2 0 246.13 196.54 26.23 o 1 3 0 1409.64 1672.57 43.33 o 2 3 0 3065.13 3221.57 82.95 o 3 3 0 10.57 11.48 3.03 o 4 3 0 2058.57 2170.13 57.30 o 5 3 0 83.57 127.54 11.91 o 6 3 0 223.81 174.93 19.37 o 7 3 0 43.17 26.65 10.06 o 8 3 0 0.06 1.61 15.34 o 9 3 0 2.52 16.55 19.77 o 0 4 0 2961.88 2735.38 121.47 o 1 4 0 1359.10 1434.59 37.34 o 2 4 0 15.60 50.99 4.06 o 3 4 0 845.73 942.07 25.74 o 4 4 0 2472.78 2614.24 68.64 o 5 4 0 4.60 11.20 6.49 o 6 4 0 1357.85 1331.99 46.80 o 7 4 0 138.16 122.68 17.35 o 8 4 0 129.95 78.70 18.16 o 9 4 0 206.13 214.70 25.83 o 1 5 0 1361.67 1577.97 41.07 o 2 5 0 5121.65 5520.26 141.61 o 3 5 0 544.59 546.74 54.62 o 4 5 0 519.19 466.89 14.99 o 5 5 0 2108.61 2184.11 93.22 o 6 5 0 328.61 339.89 18.04 o 7 5 0 791.04 795.83 44.39 o 8 5 0 666.94 670.32 41.97 o 9 5 0 27.15 18.97 19.37 o 0 6 0 18677.30 19093.56 843.05 o 1 6 0 1723.44 1866.92 92.26 o 2 6 0 2832.35 2555.23 66.47 o 3 6 0 5135.30 5428.33 139.76 o 4 6 0 1010.91 1139.94 60.81 o 5 6 0 845.48 861.41 48.02 o 6 6 0 1102.34 1118.69 55.29 o 7 6 0 103.76 100.49 16.55 o 8 6 0 112.63 138.83 20.58 o 1 7 0 5469.96 6096.50 156.32 o 2 7 0 8507.47 9201.52 247.56 o 3 7 0 475.53 550.60 16.61 o 4 7 0 3926.41 3764.22 151.11 o 5 7 0 736.54 672.75 35.11 o 6 7 0 136.09 131.97 14.93 o 7 7 0 427.81 420.11 29.46 o 8 7 0 103.50 140.04 21.39 o 1 8 0 71.57 79.18 12.82 o 2 8 0 812.70 840.84 23.56 o 3 8 0 833.97 870.06 63.97 o 4 8 0 462.87 357.96 20.58 o 5 8 0 340.63 377.34 23.41 o 6 8 0 814.78 790.59 41.97 o 7 8 0 87.66 74.66 16.14 o 8 8 0 105.98 119.46 21.39 o 1 9 0 1002.17 1017.91 33.90 o 2 9 0 1.84 8.73 4.70 o 3 9 0 6.75 4.53 5.33 o 4 9 0 0.20 3.63 7.67 o 5 9 0 42.14 41.16 10.49 o 6 9 0 53.49 49.64 12.91 o 7 9 0 76.71 66.59 15.74 o 8 9 0 90.83 87.57 20.18 o 0 10 0 2794.13 2954.11 133.18 o 1 10 0 907.96 936.45 40.76 o 2 10 0 389.79 444.55 39.35 o 3 10 0 1536.90 1466.06 51.45 o 4 10 0 217.39 223.98 16.95 o 5 10 0 70.71 77.89 12.51 o 6 10 0 268.59 295.81 23.41 o 7 10 0 52.69 44.80 15.74 o 1 11 0 1684.47 1579.62 51.76 o 2 11 0 3707.88 3664.86 116.78 o 3 11 0 139.26 142.44 31.28 o 4 11 0 1561.11 1626.38 75.87 o 5 11 0 1437.93 1188.51 58.11 o 6 11 0 10.52 0.40 12.91 o 7 11 0 572.03 563.78 36.72 o 0 12 0 5868.58 5771.41 257.88 o 1 12 0 460.83 485.99 61.54 o 2 12 0 993.18 1020.21 35.24 o 3 12 0 1583.88 1537.86 143.67 o 4 12 0 933.82 804.71 41.16 o 5 12 0 244.22 244.16 20.18 o 6 12 0 1528.73 1482.71 73.05 o 1 13 0 654.29 615.86 27.24 o 2 13 0 1823.01 1752.71 66.79 o 3 13 0 87.43 106.14 13.32 o 4 13 0 1285.98 1204.65 58.92 o 5 13 0 213.96 159.41 18.16 o 6 13 0 16.91 29.86 15.74 o 0 14 0 253.98 272.81 20.58 o 1 14 0 1.76 6.21 7.35 o 2 14 0 112.40 127.60 10.39 o 3 14 0 120.56 115.42 14.12 o 4 14 0 9.65 -1.61 11.70 o 5 14 0 152.43 133.58 16.95 o 1 15 0 24.55 27.09 8.70 o 2 15 0 172.37 155.78 17.76 o 3 15 0 29.20 25.42 12.51 o 4 15 0 99.01 87.17 15.34 o 5 15 0 0.08 16.14 14.53 o 0 16 0 730.17 704.22 39.15 o 1 16 0 83.76 90.22 11.09 o 2 16 0 133.34 130.35 16.95 o 3 16 0 184.12 179.99 20.58 o 4 16 0 40.43 48.83 15.34 o 1 17 0 451.63 472.98 31.48 o 2 17 0 372.76 367.25 27.44 o 3 17 0 0.06 7.26 14.53 o 0 18 0 599.69 602.12 38.34 o 1 18 0 119.13 119.86 18.97 o 2 18 0 90.35 107.75 18.56 o -9 1 1 14.38 -0.70 14.41 o -8 1 1 264.89 269.07 19.82 o -7 1 1 389.67 337.45 19.97 o -6 1 1 30.93 24.62 9.13 o -5 1 1 517.26 525.56 21.26 o -4 1 1 237.68 267.41 12.83 o -3 1 1 40.47 67.10 5.40 o -2 1 1 1064.65 1360.06 35.57 o -1 1 1 2763.03 2732.96 121.88 o 0 1 1 8889.01 8662.65 299.90 o 1 1 1 2540.66 3079.42 68.54 o 2 1 1 2762.84 3418.15 76.32 o 3 1 1 0.37 15.62 2.87 o 4 1 1 53.18 58.57 4.22 o 5 1 1 916.69 887.46 31.96 o 6 1 1 51.28 61.83 9.19 o 7 1 1 206.73 214.26 15.79 o 8 1 1 138.91 161.02 21.79 o -9 2 1 269.68 284.51 31.07 o -8 2 1 179.02 205.79 17.76 o -7 2 1 78.78 91.34 12.26 o -6 2 1 2245.40 2336.99 77.74 o -5 2 1 991.68 975.43 34.80 o -4 2 1 923.70 1066.00 36.34 o -3 2 1 4858.31 4952.21 130.59 o -2 2 1 36.02 111.65 14.27 o -1 2 1 1915.05 1916.20 68.31 o 0 2 1 1813.73 1862.18 41.52 o 1 2 1 2615.83 2843.46 80.55 o 2 2 1 8580.51 9322.06 206.49 o 3 2 1 7652.93 8432.67 187.06 o 4 2 1 12.85 48.59 9.44 o 5 2 1 822.21 863.41 31.52 o 6 2 1 1456.81 1602.69 54.77 o 7 2 1 489.26 402.99 31.28 o 8 2 1 126.36 136.00 20.18 o -9 3 1 1.24 6.86 20.58 o -8 3 1 990.26 1152.35 44.49 o -7 3 1 829.59 711.28 29.68 o -6 3 1 108.46 124.10 32.69 o -5 3 1 1898.98 1978.69 91.61 o -4 3 1 5245.97 5273.46 135.94 o -3 3 1 36.84 22.67 2.71 o -2 3 1 3671.15 3760.17 170.44 o -1 3 1 7592.78 7195.33 159.27 o 0 3 1 225.81 252.24 14.50 o 1 3 1 9910.53 10986.60 280.32 o 2 3 1 12852.63 13055.03 288.56 o 3 3 1 4.98 17.92 2.94 o 4 3 1 14196.71 15346.26 392.42 o 5 3 1 3667.72 3797.90 141.85 o 6 3 1 397.60 390.47 70.22 o 7 3 1 1823.01 1746.23 84.35 o 8 3 1 489.97 502.44 34.30 o -9 4 1 508.29 442.71 37.94 o -8 4 1 399.83 436.26 33.09 o -7 4 1 398.44 373.54 21.02 o -6 4 1 2564.28 2821.81 92.74 o -5 4 1 165.81 160.62 11.53 o -4 4 1 43.59 71.77 15.58 o -3 4 1 4645.65 4337.65 149.49 o -2 4 1 5351.11 5358.94 118.88 o -1 4 1 4359.17 4040.71 138.16 o 0 4 1 15400.46 15700.12 346.73 o 1 4 1 2163.65 2269.63 50.93 o 2 4 1 6021.92 6573.55 145.88 o 3 4 1 6287.84 7155.59 265.50 o 4 4 1 2073.65 2231.85 96.33 o 5 4 1 1337.58 1399.28 47.40 o 6 4 1 4605.04 4752.05 152.38 o 7 4 1 132.37 81.92 15.74 o 8 4 1 600.68 445.94 31.88 o -8 5 1 233.58 256.67 27.04 o -7 5 1 291.28 228.61 17.46 o -6 5 1 41.59 53.52 13.72 o -5 5 1 1355.71 1328.68 77.48 o -4 5 1 1409.23 1360.89 45.20 o -3 5 1 902.99 837.15 29.65 o -2 5 1 681.84 713.40 32.33 o -1 5 1 2169.70 2123.77 76.14 o 0 5 1 86.82 73.99 12.81 o 1 5 1 2006.34 2314.64 52.06 o 2 5 1 1278.88 1151.41 46.41 o 3 5 1 22.15 26.61 3.80 o 4 5 1 696.86 794.92 37.41 o 5 5 1 145.80 135.63 40.36 o 6 5 1 148.68 212.28 19.37 o 7 5 1 219.28 269.58 23.81 o 8 5 1 444.61 419.31 31.88 o -8 6 1 0.73 27.44 17.76 o -7 6 1 14.16 30.27 15.34 o -6 6 1 0.85 7.76 8.62 o -5 6 1 19.63 32.08 7.27 o -4 6 1 1.82 13.88 5.37 o -3 6 1 460.11 510.06 31.12 o -2 6 1 182.13 238.92 6.53 o -1 6 1 333.44 392.77 10.08 o 0 6 1 745.79 869.58 23.52 o 1 6 1 21.46 25.49 2.70 o 2 6 1 103.43 105.46 5.92 o 3 6 1 533.75 524.19 15.84 o 4 6 1 38.55 53.40 5.40 o 5 6 1 73.46 75.06 10.49 o 6 6 1 199.24 198.55 18.56 o 7 6 1 14.43 30.27 14.12 o 8 6 1 86.90 106.14 19.37 o -8 7 1 209.89 214.70 25.02 o -7 7 1 799.11 825.29 46.01 o -6 7 1 4.03 13.32 10.90 o -5 7 1 629.15 596.11 23.67 o -4 7 1 1103.80 1076.47 36.85 o -3 7 1 12.56 31.38 4.04 o -2 7 1 1571.53 1493.26 39.67 o -1 7 1 29.54 39.19 2.96 o 0 7 1 13.83 17.93 3.07 o 1 7 1 2506.77 2491.09 56.19 o 2 7 1 2009.45 2206.03 72.26 o 3 7 1 170.50 217.73 9.31 o 4 7 1 1382.93 1361.60 54.08 o 5 7 1 983.34 963.72 47.62 o 6 7 1 33.14 30.27 11.30 o 7 7 1 305.31 294.20 25.02 o 8 7 1 544.51 508.09 35.92 o -8 8 1 244.78 261.11 29.46 o -7 8 1 32.74 25.42 14.93 o -6 8 1 1919.81 1860.44 87.57 o -5 8 1 1011.51 914.08 45.20 o -4 8 1 907.22 792.16 82.33 o -3 8 1 2709.12 2758.22 72.14 o -2 8 1 759.10 818.00 33.38 o -1 8 1 2843.49 3099.07 182.41 o 0 8 1 4124.68 4257.19 109.80 o 1 8 1 10.85 29.24 3.35 o 2 8 1 1442.47 1490.80 59.73 o 3 8 1 3104.66 2919.79 121.47 o 4 8 1 619.61 587.85 93.43 o 5 8 1 455.14 435.45 25.42 o 6 8 1 1658.98 1554.14 74.66 o 7 8 1 281.83 228.02 22.60 o 8 8 1 67.95 79.50 19.77 o -7 9 1 360.04 357.16 28.25 o -6 9 1 1.49 3.63 12.11 o -5 9 1 538.02 508.49 28.65 o -4 9 1 2835.58 2605.83 117.84 o -3 9 1 22.11 18.11 7.87 o -2 9 1 4128.02 4108.57 130.03 o -1 9 1 2626.43 2633.72 83.94 o 0 9 1 105.98 135.34 29.46 o 1 9 1 4857.83 4678.34 147.67 o 2 9 1 2157.15 2146.20 164.86 o 3 9 1 49.51 55.43 8.07 o 4 9 1 3260.55 3108.45 232.45 o 5 9 1 1270.72 1084.79 52.87 o 6 9 1 143.69 159.01 16.95 o 7 9 1 502.66 436.26 29.86 o 8 9 1 247.39 309.94 30.27 o -7 10 1 153.63 166.27 20.58 o -6 10 1 745.03 748.62 40.76 o -5 10 1 49.94 60.94 11.30 o -4 10 1 418.20 385.81 22.60 o -3 10 1 1071.71 1033.13 49.24 o -2 10 1 1003.21 979.41 33.24 o -1 10 1 439.49 444.05 37.13 o 0 10 1 3466.78 3481.51 110.50 o 1 10 1 1571.92 1629.04 70.22 o 2 10 1 1805.55 1830.39 59.78 o 3 10 1 3114.89 3025.77 162.64 o 4 10 1 4.79 11.69 7.67 o 5 10 1 383.30 333.75 22.60 o 6 10 1 730.05 748.62 41.16 o 7 10 1 56.90 27.44 15.34 o -7 11 1 104.96 138.42 20.58 o -6 11 1 48.17 47.22 14.53 o -5 11 1 479.51 472.98 27.85 o -4 11 1 181.44 163.85 14.93 o -3 11 1 155.12 134.39 14.12 o -2 11 1 394.49 409.75 27.04 o -1 11 1 715.37 740.88 26.23 o 0 11 1 13.19 13.97 12.11 o 1 11 1 824.53 873.72 30.39 o 2 11 1 87.98 105.74 16.95 o 3 11 1 107.43 113.10 9.01 o 4 11 1 191.11 198.55 16.55 o 5 11 1 420.57 337.79 23.41 o 6 11 1 48.04 43.18 14.53 o 7 11 1 187.46 167.48 20.99 o -6 12 1 0.19 -1.21 14.53 o -5 12 1 0.16 5.65 11.30 o -4 12 1 20.91 27.85 10.49 o -3 12 1 264.61 260.70 18.97 o -2 12 1 1.74 5.98 6.42 o -1 12 1 409.23 389.99 16.41 o 0 12 1 199.17 175.12 10.98 o 1 12 1 0.14 4.75 6.13 o 2 12 1 472.26 421.82 17.95 o 3 12 1 0.82 -0.04 6.88 o 4 12 1 8.25 12.11 10.09 o 5 12 1 19.82 31.48 12.11 o 6 12 1 1.18 15.34 13.72 o 7 12 1 0.69 17.35 16.55 o -6 13 1 16.94 26.64 16.55 o -5 13 1 65.88 58.52 13.72 o -4 13 1 117.13 156.58 17.35 o -3 13 1 30.90 40.76 10.90 o -2 13 1 432.99 415.27 25.02 o -1 13 1 241.00 234.06 31.88 o 0 13 1 341.46 354.43 15.97 o 1 13 1 132.29 137.51 9.98 o 2 13 1 238.02 224.29 18.97 o 3 13 1 12.71 8.82 7.75 o 4 13 1 568.69 521.01 30.67 o 5 13 1 454.49 418.10 27.44 o 6 13 1 13.93 17.76 15.34 o -5 14 1 258.05 250.62 22.60 o -4 14 1 558.85 523.83 31.48 o -3 14 1 1428.69 1435.89 69.01 o -2 14 1 6.26 14.12 10.90 o -1 14 1 472.22 442.73 19.18 o 0 14 1 763.08 765.51 28.25 o 1 14 1 370.67 392.54 53.27 o 2 14 1 523.81 521.02 24.01 o 3 14 1 1158.39 1171.33 78.90 o 4 14 1 192.66 170.71 19.37 o 5 14 1 207.83 204.61 20.99 o 6 14 1 521.76 456.03 32.29 o -4 15 1 865.68 969.37 50.85 o -3 15 1 8.24 10.09 12.51 o -2 15 1 1166.54 1136.44 56.50 o -1 15 1 1778.77 1767.22 83.54 o 0 15 1 19.06 35.30 17.76 o 1 15 1 1608.40 1551.81 52.78 o 2 15 1 1119.69 1084.01 86.16 o 3 15 1 11.26 20.99 12.51 o 4 15 1 940.95 885.43 47.22 o 5 15 1 406.66 393.48 28.25 o -4 16 1 17.10 15.74 15.34 o -3 16 1 870.26 804.71 43.99 o -2 16 1 805.64 848.30 45.60 o -1 16 1 366.07 318.01 24.62 o 0 16 1 1810.20 1768.60 59.89 o 1 16 1 322.10 331.22 23.81 o 2 16 1 439.93 419.67 20.49 o 3 16 1 572.41 504.06 31.88 o 4 16 1 127.00 125.11 18.16 o -3 17 1 40.13 38.34 16.14 o -2 17 1 117.62 116.63 18.16 o -1 17 1 170.73 188.47 22.20 o 0 17 1 27.84 28.25 14.93 o 1 17 1 99.84 108.96 12.52 o 2 17 1 223.22 211.47 22.20 o 3 17 1 0.40 6.86 14.53 o -1 18 1 8.73 20.18 16.14 o 0 18 1 133.98 140.44 20.58 o 1 18 1 2.79 -10.49 16.95 o 2 18 1 64.04 62.15 16.55 o -9 0 2 425.17 478.63 40.36 o -8 0 2 126.92 85.15 21.39 o -7 0 2 257.92 233.26 25.83 o -6 0 2 3107.07 2971.46 138.02 o -5 0 2 1663.79 1728.07 81.92 o -4 0 2 2085.29 1982.32 91.61 o -3 0 2 11262.40 11272.92 352.71 o -2 0 2 10843.92 10501.47 328.45 o -1 0 2 13533.75 13006.25 407.79 o 0 0 2 11205.74 11111.62 347.86 o 1 0 2 582.56 563.38 27.44 o 2 0 2 548.05 617.22 21.53 o 3 0 2 8308.36 9194.41 288.79 o 4 0 2 158.08 208.83 11.37 o 5 0 2 2020.58 2205.09 102.10 o 6 0 2 1817.99 1842.28 87.98 o -9 1 2 1.87 -8.16 14.64 o -8 1 2 549.85 456.67 25.82 o -7 1 2 1097.48 1216.34 45.37 o -6 1 2 109.03 154.45 12.84 o -5 1 2 2449.61 2453.90 80.30 o -4 1 2 4750.50 4343.32 191.49 o -3 1 2 4.10 15.12 2.93 o -2 1 2 7058.93 6731.78 149.01 o -1 1 2 8376.77 8175.46 362.00 o 0 1 2 1460.01 1498.04 43.09 o 1 1 2 16833.94 17135.59 437.10 o 2 1 2 1720.06 1994.36 45.20 o 3 1 2 523.05 663.17 16.71 o 4 1 2 1491.19 1581.98 37.12 o 5 1 2 1735.97 1856.78 61.61 o 6 1 2 101.38 92.58 10.06 o 7 1 2 1343.73 1387.87 69.82 o -9 2 2 215.47 266.25 21.82 o -8 2 2 3.15 0.46 13.27 o -7 2 2 130.82 160.86 14.68 o -6 2 2 692.87 573.09 39.15 o -5 2 2 138.85 164.11 13.12 o -4 2 2 1341.41 1361.40 45.52 o -3 2 2 990.03 1012.78 27.23 o -2 2 2 407.90 324.54 28.46 o -1 2 2 1021.42 1118.69 50.85 o 0 2 2 104.92 90.36 13.98 o 1 2 2 2249.23 2101.33 54.58 o 2 2 2 9.44 22.74 6.70 o 3 2 2 3604.71 3847.38 86.37 o 4 2 2 21.81 36.80 4.32 o 5 2 2 475.02 543.55 57.51 o 6 2 2 520.40 474.59 29.06 o 7 2 2 22.28 26.64 12.91 o -9 3 2 4.59 5.01 15.53 o -8 3 2 15.27 4.99 12.98 o -7 3 2 1.73 5.90 10.41 o -6 3 2 77.95 103.84 11.37 o -5 3 2 84.75 87.41 22.60 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