#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/10/4101055.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_4101055
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_moiety         'C23 H14 N2 O2'
_chemical_formula_sum            'C23 H14 N2 O2'
_chemical_formula_weight         350.36
_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                 92.128(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5369(8)
_cell_length_b                   9.6309(8)
_cell_length_c                   18.0131(16)
_cell_measurement_temperature    100(2)
_cell_volume                     1653.3(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.408
_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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4101055
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3701(2) 0.9793(2) 0.08979(13) 0.0253(5) Uani 1 1 d . . .
H1 H 0.3514 0.9489 0.0402 0.030 Uiso 1 1 calc R . .
C2 C 0.2692(2) 0.9492(2) 0.14258(12) 0.0224(5) Uani 1 1 d . . .
C3 C 0.1451(2) 0.8631(2) 0.12196(11) 0.0232(5) Uani 1 1 d . . .
C4 C 0.1670(2) 0.7323(2) 0.09032(12) 0.0263(5) Uani 1 1 d . . .
H4 H 0.2602 0.7008 0.0838 0.032 Uiso 1 1 calc R . .
C5 C 0.0553(2) 0.6483(2) 0.06843(13) 0.0293(5) Uani 1 1 d . . .
H5 H 0.073(2) 0.559(3) 0.0452(14) 0.035 Uiso 1 1 d . . .
C6 C -0.0810(2) 0.6927(2) 0.07741(12) 0.0290(5) Uani 1 1 d . . .
H6 H -0.158(3) 0.634(3) 0.0643(14) 0.035 Uiso 1 1 d . . .
C7 C -0.1046(2) 0.8233(2) 0.10773(12) 0.0272(5) Uani 1 1 d . . .
H7 H -0.1981 0.8547 0.1128 0.033 Uiso 1 1 calc R . .
C8 C 0.0069(2) 0.9087(2) 0.13069(11) 0.0224(5) Uani 1 1 d . . .
C9 C -0.0284(2) 1.0496(2) 0.16060(12) 0.0230(5) Uani 1 1 d . . .
C10 C -0.1012(2) 1.1419(2) 0.11333(13) 0.0250(5) Uani 1 1 d . . .
H10 H -0.1148 1.1194 0.0622 0.030 Uiso 1 1 calc R . .
C11 C -0.1539(2) 1.2658(2) 0.13999(14) 0.0269(5) Uani 1 1 d . . .
H11 H -0.204(3) 1.326(3) 0.1050(14) 0.032 Uiso 1 1 d . . .
C12 C -0.1383(2) 1.2974(2) 0.21488(13) 0.0260(5) Uani 1 1 d . . .
H12 H -0.178(2) 1.386(2) 0.2353(13) 0.031 Uiso 1 1 d . . .
C13 C -0.0631(2) 1.2086(2) 0.26228(13) 0.0241(5) Uani 1 1 d . . .
H13 H -0.0504 1.2316 0.3134 0.029 Uiso 1 1 calc R . .
C14 C -0.0060(2) 1.0857(2) 0.23542(12) 0.0217(5) Uani 1 1 d . . .
C15 C 0.0730(2) 0.9934(2) 0.28930(12) 0.0209(5) Uani 1 1 d . . .
C16 C 0.0096(2) 0.9564(2) 0.35478(12) 0.0227(5) Uani 1 1 d . . .
H16 H -0.0835 0.9857 0.3633 0.027 Uiso 1 1 calc R . .
C17 C 0.0821(2) 0.8771(2) 0.40742(12) 0.0233(5) Uani 1 1 d . . .
C18 C 0.2171(2) 0.8306(2) 0.39797(12) 0.0234(5) Uani 1 1 d . . .
H18 H 0.2642 0.7741 0.4342 0.028 Uiso 1 1 calc R . .
C19 C 0.2805(2) 0.8692(2) 0.33392(12) 0.0222(5) Uani 1 1 d . . .
H19 H 0.3739 0.8397 0.3264 0.027 Uiso 1 1 calc R . .
C20 C 0.2122(2) 0.9505(2) 0.27948(12) 0.0208(5) Uani 1 1 d . . .
C21 C 0.2979(2) 0.9936(2) 0.21552(11) 0.0206(5) Uani 1 1 d . . .
C22 C 0.4215(2) 1.0675(2) 0.23062(13) 0.0236(5) Uani 1 1 d . . .
H22 H 0.4428 1.1010 0.2793 0.028 Uiso 1 1 calc R . .
C23 C 0.5128(2) 1.0914(2) 0.17403(13) 0.0266(5) Uani 1 1 d . . .
H23 H 0.601(3) 1.139(2) 0.1837(13) 0.032 Uiso 1 1 d . . .
N1 N 0.48981(18) 1.04720(19) 0.10394(11) 0.0283(5) Uani 1 1 d . . .
N2 N 0.01339(19) 0.84245(19) 0.47685(10) 0.0272(4) Uani 1 1 d . . .
O1 O 0.08080(17) 0.77966(17) 0.52560(9) 0.0348(4) Uani 1 1 d . . .
O2 O -0.10881(15) 0.88156(17) 0.48299(8) 0.0321(4) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.332(3) . ?
C1 C2 1.408(3) . ?
C1 H1 0.9500 . ?
C2 C21 1.399(3) . ?
C2 C3 1.481(3) . ?
C3 C4 1.402(3) . ?
C3 C8 1.404(3) . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5 0.98(2) . ?
C6 C7 1.393(3) . ?
C6 H6 0.95(3) . ?
C7 C8 1.394(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.503(3) . ?
C9 C10 1.397(3) . ?
C9 C14 1.400(3) . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.97(3) . ?
C12 C13 1.390(3) . ?
C12 H12 1.00(2) . ?
C13 C14 1.397(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.498(3) . ?
C15 C16 1.392(3) . ?
C15 C20 1.408(3) . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(3) . ?
C17 N2 1.472(3) . ?
C18 C19 1.374(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.496(3) . ?
C21 C22 1.394(3) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 N1 1.343(3) . ?
C23 H23 0.97(2) . ?
N2 O1 1.228(2) . ?
N2 O2 1.234(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21183900
