#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008285.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_2008285
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
A substituted isoindolin-1-one derived from (R)-(-)-2-amino-1-butanol
;
loop_
_publ_author_name
  'Kumar, G. Biju'
  'Shah, Amrish C.'
  'Cardin, Christine J.'
  'Trenkle, Markus'
_chemical_formula_moiety  'C12 H15 N O2'
_chemical_formula_sum  'C12 H15 N O2'
_chemical_formula_weight  205.25
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  5.776(8)
_cell_length_b  12.599(5)
_cell_length_c  15.288(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1112.5(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.225
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.040
_refine_ls_wR_factor_obs  0.092
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1 0.3499(4) 0.12285(17) 0.62177(16) 0.0362(6) Uani d . 1 . . C
  C2 0.2662(5) 0.0527(2) 0.55793(19) 0.0484(7) Uani d . 1 . . C
  H2 0.120(5) 0.012(2) 0.5694(17) 0.045(7) Uiso d . 1 . . H
  C3 0.3925(6) 0.0426(2) 0.48083(19) 0.0561(8) Uani d . 1 . . C
  H3 0.346(6) -0.007(3) 0.435(2) 0.081(10) Uiso d . 1 . . H
  C4 0.5995(6) 0.0991(2) 0.4687(2) 0.0562(8) Uani d . 1 . . C
  H4 0.683(7) 0.089(3) 0.412(3) 0.085(11) Uiso d . 1 . . H
  C5 0.6826(5) 0.1685(2) 0.5330(2) 0.0501(7) Uani d . 1 . . C
  H5 0.836(6) 0.205(2) 0.5258(19) 0.058(8) Uiso d . 1 . . H
  C6 0.5524(4) 0.18045(18) 0.60913(16) 0.0376(6) Uani d . 1 . . C
  C7 0.5906(4) 0.2532(2) 0.68651(17) 0.0418(6) Uani d . 1 . . C
  H7A 0.609(4) 0.337(2) 0.6698(14) 0.031(6) Uiso d . 1 . . H
  H7B 0.749(5) 0.238(2) 0.7194(16) 0.044(7) Uiso d . 1 . . H
  C8 0.2518(4) 0.15082(19) 0.70938(17) 0.0370(6) Uani d . 1 . . C
  O2 0.0794(3) 0.11282(15) 0.74589(13) 0.0531(5) Uani d . 1 . . O
  N1 0.3931(3) 0.22783(15) 0.74332(13) 0.0373(5) Uani d . 1 . . N
  O1 0.0816(4) 0.40305(16) 0.76430(16) 0.0703(7) Uani d . 1 . . O
  H1 0.0458 0.4654 0.7571 0.105 Uiso calc R 1 . . H
  C9 0.2879(5) 0.3973(2) 0.8147(2) 0.0518(7) Uani d . 1 . . C
  H9A 0.255(6) 0.426(2) 0.876(2) 0.058(8) Uiso d . 1 . . H
  H9B 0.415(6) 0.438(2) 0.7800(19) 0.056(8) Uiso d . 1 . . H
  C10 0.3537(5) 0.2804(2) 0.82788(16) 0.0402(6) Uani d . 1 . . C
  H10 0.215(5) 0.243(2) 0.8526(17) 0.046(7) Uiso d . 1 . . H
  C11 0.5651(5) 0.2686(2) 0.8877(2) 0.0524(7) Uani d . 1 . . C
  H11A 0.526(6) 0.307(3) 0.939(2) 0.070(10) Uiso d . 1 . . H
  H11B 0.690(7) 0.301(3) 0.857(3) 0.075(11) Uiso d . 1 . . H
  C12 0.6267(8) 0.1531(3) 0.9076(3) 0.0769(11) Uani d . 1 . . C
  H12A 0.764(8) 0.146(4) 0.950(3) 0.103(14) Uiso d . 1 . . H
  H12B 0.491(9) 0.121(5) 0.940(3) 0.136(19) Uiso d . 1 . . H
  H12C 0.638(10) 0.110(5) 0.850(4) 0.137(19) Uiso d . 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 0.0337(12) 0.0280(11) 0.0469(13) 0.0031(9) -0.0019(11) -0.0001(10)
  C2 0.0491(16) 0.0379(13) 0.0583(16) -0.0008(12) -0.0031(15) -0.0044(12)
  C3 0.069(2) 0.0487(16) 0.0507(15) 0.0083(15) -0.0050(16) -0.0111(13)
  C4 0.0632(19) 0.0524(16) 0.0529(16) 0.0095(15) 0.0120(15) -0.0001(13)
  C5 0.0471(15) 0.0472(16) 0.0561(16) 0.0032(13) 0.0092(13) 0.0066(13)
  C6 0.0349(12) 0.0337(12) 0.0443(13) 0.0040(9) 0.0005(11) 0.0034(10)
  C7 0.0347(13) 0.0410(14) 0.0497(14) -0.0084(11) 0.0049(12) -0.0023(11)
  C8 0.0290(11) 0.0317(11) 0.0502(13) -0.0002(10) 0.0014(11) 0.0017(10)
  O2 0.0430(10) 0.0487(10) 0.0675(12) -0.0145(9) 0.0132(10) -0.0094(9)
  N1 0.0331(10) 0.0330(9) 0.0458(11) -0.0036(8) 0.0028(9) -0.0043(9)
  O1 0.0695(14) 0.0500(11) 0.0914(16) 0.0178(11) -0.0294(13) -0.0100(11)
  C9 0.0572(17) 0.0406(15) 0.0575(17) 0.0066(13) -0.0061(15) -0.0089(13)
  C10 0.0393(12) 0.0373(13) 0.0440(14) 0.0013(11) 0.0011(11) -0.0039(10)
  C11 0.0526(16) 0.0587(16) 0.0460(15) 0.0024(15) -0.0055(14) -0.0053(14)
  C12 0.075(2) 0.074(2) 0.082(2) 0.011(2) -0.015(2) 0.021(2)
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 C6 . 1.390(3) ?
  C1 C2 . 1.402(4) ?
  C1 C8 . 1.496(4) ?
  C2 C3 . 1.392(4) ?
  C3 C4 . 1.404(5) ?
  C4 C5 . 1.400(4) ?
  C5 C6 . 1.394(4) ?
  C6 C7 . 1.512(3) ?
  C7 N1 . 1.469(3) ?
  C8 O2 . 1.238(3) ?
  C8 N1 . 1.370(3) ?
  N1 C10 . 1.470(3) ?
  O1 C9 . 1.421(4) ?
  C9 C10 . 1.534(4) ?
  C10 C11 . 1.533(4) ?
  C11 C12 . 1.529(5) ?