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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/10/2001027.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001027
loop_
_publ_author_name
'Muir, M. M.'
'Cox, O.'
'Bernard, L.'
'Muir, J. A.'
_publ_section_title
;
 Structure of a styrylbenzoxazole derivative
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              583
_journal_page_last               585
_journal_paper_doi               10.1107/S0108270191011009
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C15 H9 Cl N2 O3'
_chemical_formula_weight         300.70
_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                 114.77(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.030(3)
_cell_length_b                   13.550(10)
_cell_length_c                   15.400(10)
_cell_volume                     1332.0(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.294
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             616
_cod_data_source_file            st0539.cif
_cod_data_source_block           st0539a
_cod_original_cell_volume        1332(3)
_cod_original_formula_sum        'C15 H9 Cl1 N2 O3'
_cod_database_code               2001027
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 .1857(2) .08334(8) .60887(6)
O1 .2647(3) -.1053(2) .3494(2)
O2 .2657(5) .4435(2) .3398(2)
O3 .2485(4) .5285(2) .4532(2)
N1 .2680(4) -.0351(2) .2178(2)
N2 .2524(5) .4499(2) .4153(2)
C1 .2607(5) -.0217(2) .2994(2)
C2 .2737(5) -.1800(2) .2907(2)
C3 .2774(5) -.2804(3) .3053(3)
C4 .2904(5) -.3380(3) .2338(3)
C5 .2964(5) -.2968(3) .1525(3)
C6 .2908(5) -.1958(3) .1386(2)
C7 .2771(5) -.1371(2) .2095(2)
C8 .2501(5) .0733(2) .3405(2)
C9 .2532(5) .0863(2) .4259(2)
C10 .2406(4) .1818(2) .4668(2)
C11 .2070(5) .1887(3) .5505(2)
C12 .1877(5) .2785(3) .5884(2)
C13 .2059(5) .3655(3) .5464(2)
C14 .2377(5) .3591(3) .4641(2)
C15 .2558(5) .2703(2) .4253(2)
H3 .272 -.308 .361
H4 .296 -.408 .241
H5 .305 -.339 .105
H6 .296 -.167 .083
H8 .241 .131 .304
H9 .263 .029 .463
H12 .162 .280 .644
H13 .196 .428 .572
H15 .280 .270 .369
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 C11 1.728(4)
O1 C1 1.363(4)
O1 C2 1.377(4)
O2 N2 1.209(5)
O3 N2 1.220(4)
N1 C1 1.292(5)
N1 C7 1.393(4)
N2 C14 1.467(5)
C1 C8 1.449(5)
C2 C3 1.378(5)
C2 C7 1.388(5)
C3 C4 1.384(6)
C4 C5 1.388(6)
C5 C6 1.384(5)
C6 C7 1.387(5)
C8 C9 1.319(5)
C9 C10 1.458(5)
C10 C11 1.406(5)
C10 C15 1.385(5)
C11 C12 1.381(5)
C12 C13 1.376(6)
C13 C14 1.379(6)
C14 C15 1.373(5)
