#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008155.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_2008155
loop_
_publ_author_name
'Kundu, Nitya G.'
'Khan, M. Wahab'
'Guha, Subhadra'
'Mukherjee, Alok K.'
_publ_section_title
;
Two (Z)-3-aryl(alkyl)ideneisoindolin-1-ones
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              239
_journal_page_last               241
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'C16 H13 N O2'
_chemical_formula_moiety         'C16 H13 N O2'
_chemical_formula_structural     'C16 H13 N O2'
_chemical_formula_sum            'C16 H13 N O2'
_chemical_formula_weight         251.27
_chemical_melting_point          473.0(10)
_chemical_name_common            (Z)-3-(p-methoxy)benzylideneisoindolin-1-one
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.130(9)
_cell_length_b                   5.149(2)
_cell_length_c                   18.166(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1228.0(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.359
_refine_ls_R_factor_obs          0.049
_refine_ls_wR_factor_obs         0.121
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N 0.0363(7) 0.0484(7) 0.0453(7) 0.0029(6) 0.0052(5) 0.0087(6)
O1 0.0352(6) 0.0731(9) 0.0716(8) 0.0072(6) 0.0071(5) 0.0235(7)
O2 0.0583(8) 0.0731(9) 0.0608(7) 0.0032(7) 0.0198(6) 0.0176(7)
C1 0.0401(8) 0.0420(8) 0.0385(7) 0.0038(6) 0.0038(6) -0.0042(6)
C2 0.0414(8) 0.0535(9) 0.0527(9) 0.0102(7) 0.0053(7) 0.0027(8)
C3 0.0550(10) 0.0516(10) 0.0515(9) 0.0146(8) 0.0023(7) 0.0054(8)
C4 0.0597(10) 0.0483(9) 0.0469(9) 0.0040(8) 0.0087(7) 0.0052(7)
C5 0.0440(8) 0.0524(9) 0.0496(9) 0.0021(7) 0.0089(7) 0.0030(7)
C6 0.0385(8) 0.0426(8) 0.0413(7) 0.0027(6) 0.0033(6) -0.0015(6)
C7 0.0365(8) 0.0497(9) 0.0473(8) 0.0017(7) 0.0054(6) 0.0032(7)
C8 0.0384(8) 0.0412(8) 0.0403(7) 0.0034(6) 0.0026(6) -0.0023(6)
C9 0.0378(8) 0.0504(9) 0.0457(8) 0.0055(7) 0.0046(6) 0.0000(7)
C10 0.0353(7) 0.0495(9) 0.0420(7) 0.0002(7) 0.0053(6) -0.0040(7)
C11 0.0405(9) 0.0644(11) 0.0557(9) 0.0102(8) 0.0085(7) 0.0066(8)
C12 0.0391(8) 0.0745(12) 0.0581(10) 0.0067(8) 0.0165(7) 0.0069(9)
C13 0.0435(8) 0.0546(10) 0.0428(8) -0.0029(7) 0.0085(6) -0.0003(7)
C14 0.0414(8) 0.0511(9) 0.0526(9) 0.0029(7) 0.0053(7) 0.0026(8)
C15 0.0345(8) 0.0519(9) 0.0534(9) 0.0022(7) 0.0106(6) 0.0000(7)
C16 0.0762(14) 0.0816(15) 0.0635(12) -0.0035(11) 0.0052(10) 0.0244(11)
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
N 0.62849(9) 0.3302(3) 0.02221(7) 0.0433(3) Uani d . 1 . N
H1 0.6151 0.4539 -0.0082 0.062 Uiso calc . 1 . H
O1 0.46548(8) 0.2612(3) 0.06282(7) 0.0599(4) Uani d . 1 . O
O2 0.94717(10) 0.9687(3) -0.21245(7) 0.0638(4) Uani d . 1 . O
C1 0.71378(11) 0.0308(3) 0.08985(8) 0.0402(3) Uani d . 1 . C
C2 0.78358(12) -0.1304(3) 0.12460(9) 0.0492(4) Uani d . 1 . C
H2 0.8526 -0.1206 0.1143 0.060 Uiso calc . 1 . H
C3 0.74788(13) -0.3042(4) 0.17444(9) 0.0527(4) Uani d . 1 . C
H3 0.7935 -0.4149 0.1984 0.064 Uiso calc . 1 . H
C4 0.64504(14) -0.3200(3) 0.19031(9) 0.0515(4) Uani d . 1 . C
H4 0.6230 -0.4417 0.2244 0.064 Uiso calc . 1 . H
C5 0.57542(12) -0.1591(3) 0.15657(9) 0.0486(4) Uani d . 1 . C
H5 0.5065 -0.1685 0.1672 0.057 Uiso calc . 1 . H
C6 0.61146(11) 0.0157(3) 0.10666(8) 0.0408(3) Uani d . 1 . C
C7 0.55668(11) 0.2105(3) 0.06314(9) 0.0444(4) Uani d . 1 . C
C8 0.72657(11) 0.2314(3) 0.03469(8) 0.0399(3) Uani d . 1 . C
C9 0.81502(11) 0.2922(3) 0.00380(9) 0.0446(4) Uani d . 1 . C
H9 0.8699 0.1954 0.0217 0.049 Uiso calc . 1 . H
C10 0.84223(11) 0.4775(3) -0.05167(8) 0.0422(4) Uani d . 1 . C
C11 0.94003(13) 0.4609(4) -0.08021(10) 0.0534(4) Uani d . 1 . C
H11 0.9841 0.3330 -0.0626 0.069 Uiso calc . 1 . H
C12 0.97230(13) 0.6259(4) -0.13272(10) 0.0571(5) Uani d . 1 . C
H12 1.0380 0.6111 -0.1506 0.077 Uiso calc . 1 . H
C13 0.90806(12) 0.8162(3) -0.15988(9) 0.0469(4) Uani d . 1 . C
C14 0.81174(12) 0.8402(3) -0.13199(9) 0.0483(4) Uani d . 1 . C
H14 0.7684 0.9698 -0.1495 0.063 Uiso calc . 1 . H
C15 0.77981(11) 0.6736(3) -0.07864(9) 0.0465(4) Uani d . 1 . C
H15 0.7147 0.6923 -0.0600 0.059 Uiso calc . 1 . H
C16 0.8792(2) 1.1283(5) -0.25215(12) 0.0737(6) Uani d . 1 . C
H16A 0.9134 1.2026 -0.2935 0.085 Uiso calc . 1 . H
H16B 0.8554 1.2648 -0.2208 0.084 Uiso calc . 1 . H
H16C 0.8223 1.0268 -0.2694 0.092 Uiso calc . 1 . H
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
N C7 . 1.358(2) yes
N C8 . 1.400(2) yes
N H1 . 0.8600(13) no
O1 C7 . 1.225(2) yes
O2 C13 . 1.345(2) yes
O2 C16 . 1.404(3) yes
C1 C2 . 1.382(2) no
C1 C6 . 1.385(2) no
C1 C8 . 1.451(2) yes
C2 C3 . 1.362(2) no
C2 H2 . 0.930(2) no
C3 C4 . 1.388(3) no
C3 H3 . 0.930(2) no
C4 C5 . 1.371(2) no
C4 H4 . 0.930(2) no
C5 C6 . 1.367(2) no
C5 H5 . 0.930(2) no
C6 C7 . 1.460(2) no
C8 C9 . 1.335(2) yes
C9 C10 . 1.437(2) yes
C9 H9 . 0.930(2) no
C10 C15 . 1.385(2) no
C10 C11 . 1.395(2) no
C11 C12 . 1.350(3) no
C11 H11 . 0.930(2) no
C12 C13 . 1.379(3) no
C12 H12 . 0.930(2) no
C13 C14 . 1.375(2) no
C14 C15 . 1.365(2) no
C14 H14 . 0.930(2) no
C15 H15 . 0.930(2) no
C16 H16A . 0.960(2) no
C16 H16B . 0.960(3) no
C16 H16C . 0.960(2) no