data_2006417
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1098
_journal_page_last  1099
_publ_section_title
;
2,3-Dihydro-3-phenyl-1H-isoindol-1-one at 220K
;
loop_
_publ_author_name
 'McNab, Hamish'
 'Parsons, Simon'
 'Shannon, David A.'
_chemical_formula_sum  'C14 H11 N O'
_chemical_formula_weight  209.24
_chemical_melting_point  '222-225 (lit. 218-220\%C)'
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
_cell_length_a  16.3820(8)
_cell_length_b  6.1648(6)
_cell_length_c  21.6676(12)
_cell_angle_alpha  90.00
_cell_angle_beta  104.835(3)
_cell_angle_gamma  90.00
_cell_volume  2115.3(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  220(2)
_exptl_crystal_density_diffrn  1.314
_diffrn_ambient_temperature  220(2)
_refine_ls_R_factor_obs   .0348
_refine_ls_wR_factor_obs   .0893
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 C1  .35552(10)  .2847(3)  .46899(7)  .0290(4) Uani d . 1 . C
 O1  .35269(7)  .1113(2)  .49716(5)  .0359(3) Uani d . 1 . O
 N2  .29736(8)  .4438(2)  .46006(6)  .0313(4) Uani d . 1 . N
 H2  .25266(8)  .4370(2)  .47467(6)  .038 Uiso calc R 1 . H
 C3  .31577(10)  .6282(3)  .42386(8)  .0298(4) Uani d . 1 . C
 H3  .32410(10)  .7594(3)  .45110(8)  .036 Uiso calc R 1 . H
 C3a  .39931(10)  .5608(3)  .41206(7)  .0285(4) Uani d . 1 . C
 C4  .45144(11)  .6713(3)  .38160(8)  .0359(4) Uani d . 1 . C
 H4  .43663(11)  .8090(3)  .36358(8)  .043 Uiso calc R 1 . H
 C5  .52615(11)  .5719(3)  .37859(9)  .0413(5) Uani d . 1 . C
 H5  .56243(11)  .6435(3)  .35796(9)  .050 Uiso calc R 1 . H
 C6  .54866(10)  .3693(3)  .40532(8)  .0404(5) Uani d . 1 . C
 H6  .59991(10)  .3062(3)  .40269(8)  .048 Uiso calc R 1 . H
 C7  .49680(10)  .2590(3)  .43572(8)  .0341(4) Uani d . 1 . C
 H7  .51170(10)  .1214(3)  .45380(8)  .041 Uiso calc R 1 . H
 C7a  .42186(10)  .3584(3)  .43865(7)  .0282(4) Uani d . 1 . C
 C31  .24730(10)  .6710(3)  .36326(8)  .0292(4) Uani d . 1 . C
 C32  .19021(10)  .5123(3)  .33473(8)  .0370(5) Uani d . 1 . C
 H32  .19287(10)  .3743(3)  .35355(8)  .044 Uiso calc R 1 . H
 C33  .12931(12)  .5549(3)  .27881(9)  .0460(5) Uani d . 1 . C
 H33  .09034(12)  .4465(3)  .26032(9)  .055 Uiso calc R 1 . H
 C34  .12543(12)  .7556(3)  .25002(9)  .0483(5) Uani d . 1 . C
 H34  .08420(12)  .7842(3)  .21191(9)  .058 Uiso calc R 1 . H
 C35  .18262(12)  .9139(3)  .27768(9)  .0464(5) Uani d . 1 . C
 H35  .18085(12) 1.0503(3)  .25800(9)  .056 Uiso calc R 1 . H
 C36  .24232(11)  .8732(3)  .33398(8)  .0383(5) Uani d . 1 . C
 H36  .28019(11)  .9833(3)  .35287(8)  .046 Uiso calc R 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 C1  .0260(9)  .0296(10)  .0290(9)  .0007(7)  .0029(7)  -.0009(8)
 O1  .0329(7)  .0319(7)  .0435(7)  .0036(5)  .0109(5)  .0076(6)
 N2  .0255(7)  .0340(8)  .0362(8)  .0039(6)  .0111(6)  .0061(6)
 C3  .0297(9)  .0268(9)  .0329(9)  -.0001(7)  .0081(7)  .0015(7)
 C3a  .0239(8)  .0308(10)  .0285(9)  -.0024(7)  .0024(7)  -.0036(7)
 C4  .0322(9)  .0371(11)  .0372(10)  -.0064(8)  .0069(8)  .0001(8)
 C5  .0288(9)  .0545(12)  .0414(10)  -.0100(9)  .0105(8)  -.0023(9)
 C6  .0242(9)  .0556(13)  .0411(11)  .0007(9)  .0078(8)  -.0085(9)
 C7  .0280(9)  .0380(10)  .0342(10)  .0043(8)  .0041(8)  -.0022(8)
 C7a  .0240(9)  .0309(10)  .0270(8)  -.0015(7)  .0015(7)  -.0032(7)
 C31  .0248(9)  .0306(9)  .0340(9)  .0045(7)  .0106(7)  .0008(7)
 C32  .0315(9)  .0365(11)  .0422(10)  .0014(8)  .0077(8)  .0025(8)
 C33  .0337(10)  .0545(13)  .0450(11)  .0010(9)  .0013(9)  -.0040(10)
 C34  .0407(11)  .0627(14)  .0374(11)  .0164(10)  .0028(9)  .0061(10)
 C35  .0526(12)  .0439(12)  .0432(11)  .0122(10)  .0130(10)  .0141(9)
 C36  .0384(10)  .0341(11)  .0430(10)  .0031(8)  .0114(9)  .0042(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 C1 O1 . 1.238(2) y
 C1 N2 . 1.346(2) y
 C1 C7a . 1.479(2) y
 N2 C3 . 1.456(2) y
 C3 C3a . 1.513(2) y
 C3 C31 . 1.516(2) y
 C3a C7a . 1.384(2) y
 C3a C4 . 1.385(2) y
 C4 C5 . 1.385(2) y
 C5 C6 . 1.386(3) y
 C6 C7 . 1.380(2) y
 C7 C7a . 1.388(2) y
 C31 C32 . 1.385(2) ?
 C31 C36 . 1.391(2) ?
 C32 C33 . 1.383(2) ?
 C33 C34 . 1.380(3) ?
 C34 C35 . 1.379(3) ?
 C35 C36 . 1.377(3) ?