#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/44/2014432.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_2014432
loop_
_publ_author_name
'Trujillo-Ferrara, Jose G.'
'Padilla-Martínez, Itzia I.'
'Martínez-Martínez, Francisco J.'
'Höpfl, Herbert'
'Farfan-García, Norberto'
'García-Báez, Efrén V.'
_publ_section_title
;
The E and Z isomers of 3-(benzoxazol-2-yl)prop-2-enoic acid
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   10
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              o722
_journal_page_last               o726
_journal_paper_doi               10.1107/s0108270104017743
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C10 H7 N O3'
_chemical_formula_moiety         'C10 H7 N O3'
_chemical_formula_sum            'C10 H7 N O3'
_chemical_formula_weight         189.17
_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                90.00
_cell_angle_beta                 91.715(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8820(10)
_cell_length_b                   19.6940(10)
_cell_length_c                   7.49100(10)
_cell_measurement_temperature    293(2)
_cell_volume                     867.37(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.449
_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/c'
_cod_database_code               2014432
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
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_type_symbol
O1' 0.19143(16) 0.07791(5) 0.12194(13) 0.0441(3) Uani . . 1.000 O
O1A -0.29352(19) 0.26311(5) -0.11302(17) 0.0577(4) Uani . . 1.000 O
O1B -0.0045(2) 0.32487(6) -0.00237(17) 0.0641(4) Uani . . 1.000 O
N3' 0.50902(19) 0.12704(6) 0.23255(15) 0.0422(4) Uani . . 1.000 N
C1 -0.0947(3) 0.27108(7) -0.0281(2) 0.0441(4) Uani . . 1.000 C
C2 0.0031(3) 0.20497(7) 0.02673(19) 0.0457(4) Uani . . 1.000 C
C2' 0.3106(2) 0.13587(7) 0.15533(18) 0.0403(4) Uani . . 1.000 C
C3 0.2083(2) 0.19981(7) 0.10092(19) 0.0439(4) Uani . . 1.000 C
C4' 0.7046(3) 0.01690(8) 0.3240(2) 0.0499(5) Uani . . 1.000 C
C5' 0.6701(3) -0.05243(9) 0.3223(2) 0.0565(5) Uani . . 1.000 C
C6' 0.4693(3) -0.08116(8) 0.2545(2) 0.0576(5) Uani . . 1.000 C
C7' 0.2940(3) -0.04194(8) 0.1836(2) 0.0523(5) Uani . . 1.000 C
C8' 0.3332(2) 0.02687(7) 0.18488(17) 0.0411(4) Uani . . 1.000 C
C9' 0.5296(2) 0.05681(7) 0.25275(18) 0.0401(4) Uani . . 1.000 C
H1A -0.33657 0.29971 -0.15382 0.0693 Uiso . . 1.000 H
H2 -0.08278 0.16580 0.00838 0.0548 Uiso . . 1.000 H
H3 0.29201 0.23937 0.11937 0.0526 Uiso . . 1.000 H
H4' 0.83836 0.03594 0.37056 0.0599 Uiso . . 1.000 H
H5' 0.78435 -0.08075 0.36770 0.0677 Uiso . . 1.000 H
H6' 0.45266 -0.12810 0.25704 0.0691 Uiso . . 1.000 H
H7' 0.15924 -0.06075 0.13820 0.0627 Uiso . . 1.000 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1' C2' . . 1.3588(17) yes
O1' C8' . . 1.3800(16) yes
O1A C1 . . 1.324(2) yes
O1B C1 . . 1.1978(19) yes
O1A H1A . . 0.8200 no
N3' C2' . . 1.2987(17) yes
N3' C9' . . 1.3962(18) yes
C1 C2 . . 1.477(2) no
C2 C3 . . 1.318(2) no
C2' C3 . . 1.4489(19) no
C4' C9' . . 1.389(2) no
C4' C5' . . 1.380(2) no
C5' C6' . . 1.392(2) no
C6' C7' . . 1.382(2) no
C7' C8' . . 1.375(2) no
C8' C9' . . 1.3804(18) no
C2 H2 . . 0.9300 no
C3 H3 . . 0.9298 no
C4' H4' . . 0.9300 no
C5' H5' . . 0.9299 no
C6' H6' . . 0.9299 no
C7' H7' . . 0.9301 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21181264
