#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013188.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_2013188
loop_
_publ_author_name
'Bruno, Giuseppe'
'Nicol\'o, Francesco'
'Gitto, Rosaria'
'Micale, Nicola'
'Rosace, Giuseppe'
_publ_section_title
;
5-Phenyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-8(7H)-one
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o117
_journal_page_last               o119
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C16 H12 N2 O3'
_chemical_formula_sum            'C16 H12 N2 O3'
_chemical_formula_weight         280.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.42(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.638(2)
_cell_length_b                   17.857(4)
_cell_length_c                   6.9580(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1321.4(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.409
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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               2013188
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_
_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
O1 0.83248(17) 1.02643(11) 0.5866(3) 0.0707(6) Uani d . 1 . . O
C1 0.7766(2) 0.99557(13) 0.4539(4) 0.0468(6) Uani d . 1 . . C
N2 0.65277(16) 0.97698(10) 0.4695(3) 0.0432(5) Uani d . 1 . . N
H2 0.6235 0.9792 0.5835 0.052 Uiso calc R 1 . . H
N3 0.56779(16) 0.95489(10) 0.3256(3) 0.0394(5) Uani d . 1 . . N
C4 0.59639(18) 0.90301(11) 0.2061(3) 0.0344(5) Uani d . 1 . . C
C5 0.71459(17) 0.85936(11) 0.2066(3) 0.0323(5) Uani d . 1 . . C
C6 0.83115(18) 0.89331(12) 0.2380(3) 0.0359(5) Uani d . 1 . . C
C7 0.8362(2) 0.97615(13) 0.2666(4) 0.0479(6) Uani d . 1 . . C
H7A 0.7917 1.0011 0.1615 0.057 Uiso calc R 1 . . H
H7B 0.9230 0.9930 0.2683 0.057 Uiso calc R 1 . . H
C8 0.94203(18) 0.84994(13) 0.2507(3) 0.0399(5) Uani d . 1 . . C
H8 1.0206 0.8719 0.2700 0.048 Uiso calc R 1 . . H
C9 0.92836(18) 0.77428(12) 0.2334(3) 0.0382(5) Uani d . 1 . . C
C10 0.81311(19) 0.74100(12) 0.2009(3) 0.0363(5) Uani d . 1 . . C
C11 0.70492(18) 0.78136(11) 0.1827(3) 0.0349(5) Uani d . 1 . . C
H11 0.6281 0.7584 0.1557 0.042 Uiso calc R 1 . . H
O2 1.02026(15) 0.72068(10) 0.2437(3) 0.0585(5) Uani d . 1 . . O
C18 0.9559(2) 0.65025(14) 0.2327(4) 0.0516(6) Uani d . 1 . . C
H18A 0.9912 0.6194 0.1328 0.062 Uiso calc R 1 . . H
H18B 0.9649 0.6238 0.3541 0.062 Uiso calc R 1 . . H
O3 0.82705(15) 0.66462(9) 0.1904(3) 0.0516(4) Uani d . 1 . . O
C12 0.49645(18) 0.88151(11) 0.0639(3) 0.0358(5) Uani d . 1 . . C
C13 0.5259(2) 0.87213(13) -0.1269(3) 0.0444(6) Uani d . 1 . . C
H13 0.6075 0.8811 -0.1659 0.053 Uiso calc R 1 . . H
C14 0.4353(2) 0.84962(14) -0.2606(3) 0.0514(6) Uani d . 1 . . C
H14 0.4561 0.8439 -0.3888 0.062 Uiso calc R 1 . . H
C15 0.3147(2) 0.83570(15) -0.2047(4) 0.0539(6) Uani d . 1 . . C
H15 0.2540 0.8201 -0.2946 0.065 Uiso calc R 1 . . H
C16 0.2839(2) 0.84485(15) -0.0152(4) 0.0570(7) Uani d . 1 . . C
H16 0.2024 0.8349 0.0230 0.068 Uiso calc R 1 . . H
C17 0.3733(2) 0.86866(14) 0.1188(4) 0.0483(6) Uani d . 1 . . C
H17 0.3512 0.8761 0.2459 0.058 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
O1 0.0431(10) 0.0771(13) 0.0914(14) -0.0062(9) -0.0057(9) -0.0431(11)
C1 0.0328(12) 0.0391(12) 0.0684(16) 0.0009(9) -0.0025(10) -0.0166(11)
N2 0.0311(10) 0.0483(11) 0.0502(11) 0.0014(8) -0.0008(8) -0.0143(9)
N3 0.0287(9) 0.0400(10) 0.0494(11) 0.0007(7) -0.0012(7) -0.0073(8)
C4 0.0282(10) 0.0322(11) 0.0427(11) 0.0004(8) 0.0008(8) -0.0004(9)
C5 0.0275(10) 0.0337(11) 0.0358(10) 0.0011(8) 0.0009(8) 0.0001(8)
C6 0.0307(10) 0.0389(12) 0.0383(11) -0.0006(8) 0.0032(8) -0.0042(9)
C7 0.0360(12) 0.0416(13) 0.0664(16) -0.0080(10) 0.0061(10) -0.0044(11)
C8 0.0236(10) 0.0540(14) 0.0420(12) -0.0011(9) 0.0021(8) -0.0075(10)
C9 0.0289(10) 0.0496(13) 0.0362(11) 0.0119(9) 0.0013(8) -0.0028(9)
C10 0.0387(11) 0.0359(11) 0.0344(11) 0.0061(9) 0.0013(8) -0.0010(9)
C11 0.0289(10) 0.0376(11) 0.0382(11) -0.0010(8) -0.0003(8) -0.0030(8)
O2 0.0362(9) 0.0599(11) 0.0791(12) 0.0202(8) -0.0021(8) -0.0045(9)
C18 0.0517(14) 0.0549(15) 0.0479(13) 0.0239(12) -0.0032(10) -0.0013(11)
O3 0.0477(10) 0.0393(9) 0.0677(11) 0.0129(7) -0.0002(7) -0.0039(8)
C12 0.0272(10) 0.0334(11) 0.0467(12) 0.0044(8) -0.0021(8) -0.0005(9)
C13 0.0320(11) 0.0527(14) 0.0483(13) 0.0034(9) 0.0005(9) 0.0002(10)
C14 0.0482(14) 0.0601(15) 0.0453(13) 0.0093(11) -0.0076(10) -0.0041(11)
C15 0.0400(13) 0.0577(15) 0.0631(16) 0.0030(11) -0.0171(11) -0.0081(12)
C16 0.0284(12) 0.0687(17) 0.0737(17) -0.0047(11) -0.0030(11) -0.0079(14)
C17 0.0315(11) 0.0612(15) 0.0523(14) -0.0003(10) 0.0017(9) -0.0058(11)
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
O1 C1 . 1.217(3) yes
C1 N2 . 1.366(3) yes
C1 C7 . 1.504(3) yes
N2 N3 . 1.390(2) yes
N2 H2 . 0.8600 ?
N3 C4 . 1.286(3) yes
C4 C5 . 1.479(3) yes
C4 C12 . 1.485(3) yes
C5 C6 . 1.393(3) yes
C5 C11 . 1.406(3) ?
C6 C8 . 1.412(3) ?
C6 C7 . 1.494(3) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9 . 1.364(3) ?
C8 H8 . 0.9300 ?
C9 O2 . 1.369(2) yes
C9 C10 . 1.376(3) yes
C10 C11 . 1.361(3) ?
C10 O3 . 1.374(3) yes
C11 H11 . 0.9300 ?
O2 C18 . 1.433(3) yes
C18 O3 . 1.418(3) yes
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C12 C13 . 1.382(3) ?
C12 C17 . 1.393(3) ?
C13 C14 . 1.383(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.372(3) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.377(4) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.382(3) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?