#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/5000054.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_5000054 _chemical_formula_sum 'C14 H19 N2 O5.5' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 41' _symmetry_Int_Tables_number 76 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x,1/4+z 3 -x,-y,1/2+z 4 y,-x,3/4+z _cell_length_a 17.685(5) _cell_length_b 17.685(5) _cell_length_c 4.919(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 N 0.68 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.1630(2) -0.0488(2) 0.2983(15) C1 C 0.2329(3) -0.0330(3) 0.1434(14) C2 C 0.2400(3) 0.0513(3) 0.0765(13) C3 C 0.1843(3) 0.0789(4) -0.1400(16) O1 O 0.1373(2) 0.0326(2) -0.2257(14) O2 O 0.1904(2) 0.1438(3) -0.2245(15) C4 C 0.3001(3) -0.0589(3) 0.3065(18) O3 O 0.2991(2) -0.0580(2) 0.5587(13) N2 N 0.3587(3) -0.0824(3) 0.1632(15) C5 C 0.4275(3) -0.1110(3) 0.2943(17) C6 C 0.4162(3) -0.1918(3) 0.4005(19) C7 C 0.3244(4) -0.2593(4) 0.0916(22) C8 C 0.3080(6) -0.3105(6) -0.1140(24) C9 C 0.3653(8) -0.3546(5) -0.2202(26) C10 C 0.4388(6) -0.3467(5) -0.1313(24) C11 C 0.4557(4) -0.2927(4) 0.0709(23) C12 C 0.3984(4) -0.2491(3) 0.184(2) C13 C 0.4919(4) -0.1028(4) 0.1017(19) O4 O 0.4894(2) -0.0711(3) -0.1132(14) O5 O 0.5543(2) -0.1348(2) 0.1984(14) C14 C 0.6200(3) -0.1312(4) 0.0267(22) O6? O 0.0142(12) -0.0142(12) 0.013(17) H1 H 0.11260 -0.04250 0.17130 H2 H 0.15700 -0.11180 0.34560 H3 H 0.16020 -0.01370 0.43330 H4 H 0.22930 -0.06290 -0.01830 H5 H 0.29120 0.05640 -0.03190 H6 H 0.22790 0.07110 0.22820 H7 H 0.36180 -0.08570 -0.02070 H8 H 0.44090 -0.06350 0.44090 H9 H 0.36760 -0.18930 0.52390 H10 H 0.46100 -0.20520 0.47970 H11 H 0.28180 -0.22710 0.15960 H12 H 0.25770 -0.31830 -0.19950 H13 H 0.34650 -0.39610 -0.35070 H14 H 0.48150 -0.38430 -0.16140 H15 H 0.50860 -0.27600 0.09320 H16 H 0.65360 -0.08630 0.04620 H17 H 0.65690 -0.15690 0.11660 H18 H 0.61480 -0.14570 -0.11190 _publ_author_name ? _chemical_name_common ? _chemical-formula_structural ? _chemical_formula_sum ? _chemical_formula_weight ? _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? _cell_length_a ? _cell_length_b ? _cell_length_c ? _cell_angle_alpha ? _cell_angle_beta ? _cell_angle_gamma ? _cell_volume ? _cell_formula_units_Z ? _cell_measurement_temperature ? _exptl_crystal_colour ? _exptl_crystal_density_diffrn ? _refine_ls_wR_factor_ref ? _refine_ls_R_factor_gt ? _diffrn_ambient_temperature ? _cell_measurement_reflns_used ? _exptl_absorpt_coefficient_mu ? Crystallographic information obtained from CIF file from Cambridge Structural Database. CSD Refcode: DAGWOD