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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/14/2001424.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_2001424
loop_
_publ_author_name
'He, Y.'
'Shi, J.'
'Su, G.'
_publ_section_title
;
 Structure of ethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)propenoate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1432
_journal_page_last               1434
_journal_paper_doi               10.1107/S0108270193003580
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C13 H13 N1 O4'
_chemical_formula_sum            'C13 H13 N O4'
_chemical_formula_weight         247.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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.
_cell_angle_beta                 104.16(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.755(5)
_cell_length_b                   12.849(9)
_cell_length_c                   10.420(8)
_cell_volume                     1266.4(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.091
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_F_000             520
_cod_data_source_file            mu1043.cif
_cod_data_source_block           mu1043a
_cod_original_cell_volume        1266(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13 H13 N1 O4'
_cod_database_code               2001424
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .2674(2) .17220(10) .7380(2)
O(2) .3841(2) .36040(10) .7623(2)
O(3) .9434(2) -.13800(10) 1.0011(2)
O(4) .7783(2) -.26270(10) .9564(2)
N(1) .4568(2) -.1769(2) .8360(2)
C(1) .4416(3) .4629(2) .7706(3)
C(2) .4088(2) .1818(2) .7871(2)
C(3) .4883(2) .0936(2) .8229(2)
C(4) .6354(2) .0999(2) .8753(2)
C(5) .6981(2) .1981(2) .8889(3)
C(6) .6188(2) .2876(2) .8534(3)
C(7) .4740(2) .2802(2) .8016(2)
C(8) .7282(2) .0117(2) .9163(2)
C(9) .7017(2) -.0916(2) .9167(2)
C(10) .5650(2) -.1385(2) .8723(2)
C(11) .8228(2) -.1643(2) .9631(2)
C(12) .8867(3) -.3419(2) .9935(3)
C(13) .8108(3) -.4440(2) .9806(4)
H(1) .5124 .4713 .7148
H(2) .3588 .4996 .723
H(3) .4932 .4769 .8543
H(4) .2119 .2330 .7130
H(5) .4349 .0271 .8120
H(6) .8019 .2043 .9139
H(7) .6677 .3579 .8473
H(8) .8304 .0283 .9615
H(9) .9419 -.3235 1.0905
H(10) .9659 -.3325 .9277
H(11) .7420 -.4439 1.0294
H(12) .8898 .4863 1.0340
H(13) .7379 -.4513 .8772
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(7) O(2) C(1) 118.0(2)
C(11) O(4) C(12) 116.4(2)
O(1) C(2) C(3) 118.9(2)
O(1) C(2) C(7) 120.9(2)
C(3) C(2) C(7) 120.2(2)
C(2) C(3) C(4) 120.9(2)
C(5) C(4) C(3) 118.2(2)
C(5) C(4) C(8) 116.8(2)
C(3) C(4) C(8) 125.1(2)
C(6) C(5) C(4) 121.4(2)
C(5) C(6) C(7) 119.3(2)
O(2) C(7) C(6) 126.1(2)
O(2) C(7) C(2) 114.3(3)
C(6) C(7) C(2) 119.6(2)
C(9) C(8) C(4) 131.5(2)
C(8) C(9) C(10) 125.1(2)
C(8) C(9) C(11) 118.6(2)
C(10) C(9) C(11) 116.3(2)
N(1) C(10) C(9) 179.0(3)
O(3) C(11) O(4) 124.6(2)
O(3) C(11) C(9) 124.6(2)
O(4) C(11) C(9) 110.9(2)
O(4) C(12) C(13) 106.2(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(2) 1.354(3)
O(2) C(7) 1.350(3)
O(2) C(1) 1.425(3)
O(3) C(11) 1.195(3)
O(4) C(11) 1.332(3)
O(4) C(12) 1.450(3)
N(1) C(10) 1.142(3)
C(2) C(3) 1.372(3)
C(2) C(7) 1.407(3)
C(3) C(4) 1.407(3)
C(4) C(5) 1.395(3)
C(4) C(8) 1.448(3)
C(5) C(6) 1.385(3)
C(6) C(7) 1.387(3)
C(8) C(9) 1.353(3)
C(9) C(10) 1.433(3)
C(9) C(11) 1.491(3)
C(12) C(13) 1.497(4)
