#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001248.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_2001248
loop_
_publ_author_name
'He, Y.'
'Shi, J.'
'Su, G.'
_publ_section_title
;
 Structure of ethyl 2-cyano-3-(4-methylphenyl)propenoate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2000
_journal_page_last               2002
_journal_paper_doi               10.1107/S0108270193004305
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H13 N O2'
_chemical_formula_weight         215.25
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'Cromer & waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 96.06
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.882(5)
_cell_length_b                   17.956(3)
_cell_length_c                   9.584(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     1177.7(12)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2879
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        '20% decrease, correction applied'
_diffrn_standards_interval_time  66.67
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.77
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_density_meas      1.214
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.823
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1211
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          1211
_reflns_number_total             2803
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1046.cif
_cod_data_source_block           ha1046_structure_1_of_1
_cod_original_cell_volume        1178.0(10)
_cod_original_formula_sum        'C13 H13 N1 O2'
_cod_database_code               2001248
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) 1.0824(5) -0.0994(2) 0.5071(4)
O(2) 1.1179(4) -0.2035(2) 0.6313(4)
N(1) 0.7791(6) -0.2264(2) 0.8507(5)
C(1) 0.1000(7) 0.0793(3) 0.8581(6)
C(2) 0.2736(6) 0.0407(3) 0.8083(5)
C(3) 0.3803(6) .0757(3) 0.7137(5)
C(4) 0.5423(6) 0.0412(3) 0.6677(5)
C(5) 0.6006(6) -0.0287(2) 0.7148(4)
C(6) 0.4921(7) -0.0640(3) 0.8087(5)
C(7) 0.3320(7) -0.0289(3) 0.8548(3)
C(8) 0.7705(6) -0.0606(2) 0.6562(4)
C(9) 0.8651(6) -0.1254(2) 0.6786(4)
C(10) 0.8158(6) -0.1814(2) 0.7738(5)
C(11) 1.0326(6) -0.1400(3) 0.5946(5)
C(12) 1.2830(8) -0.2232(3) 0.5503(8)
C(13) 1.3440(10) -0.2871(4) 0.5780(10)
H(1) 0.040 0.048 0.925
H(2) 0.139 0.125 0.907
H(3) 0.003 0.091 0.784
H(4) 0.342 0.126 0.679
H(5) 0.614 0.067 0.598
H(6) 0.532 -0.114 0.842
H(7) 0.260 -0.054 0.924
H(8) 0.824 -0.028 0.587
H(9) 1.385 -0.187 0.557
H(10) 1.234 -0.224 0.446
H(11) 1.450 -0.304 0.530
H(12) 1.394 -0.288 0.680
H(13) 1.243 -0.324 0.569
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(11) O(2) C(12) 114.3(5) yes
C(1) C(2) C(3) 119.8(5) yes
C(1) C(2) C(7) 122.1(5) yes
C(3) C(2) C(7) 118.1(5) yes
C(2) C(3) C(4) 120.6(5) yes
C(3) C(4) C(5) 121.1(5) yes
C(4) C(5) C(6) 118.2(4) yes
C(4) C(5) C(8) 116.5(4) yes
C(6) C(5) C(8) 125.2(4) yes
C(5) C(6) C(7) 120.1(5) yes
C(2) C(7) C(6) 121.8(5) yes
C(5) C(8) C(9) 132.2(4) yes
C(8) C(9) C(10) 124.9(4) yes
C(8) C(9) C(11) 117.0(5) yes
C(10) C(9) C(11) 118.1(4) yes
N(1) C(10) C(9) 179.0(6) yes
O(1) C(11) O(2) 124.5(5) yes
O(1) C(11) C(9) 124.7(5) yes
O(2) C(11) C(9) 110.8(5) yes
O(2) C(12) C(13) 111.6(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(11) 1.189(6) yes
O(2) C(11) 1.315(6) yes
O(2) C(12) 1.485(7) yes
N(1) C(10) 1.140(6) yes
C(1) C(2) 1.502(6) yes
C(2) C(3) 1.376(6) yes
C(2) C(7) 1.373(6) yes
C(3) C(4) 1.387(6) yes
C(4) C(5) 1.379(6) yes
C(5) C(6) 1.383(6) yes
C(5) C(8) 1.467(6) yes
C(6) C(7) 1.382(6) yes
C(8) C(9) 1.340(6) yes
C(9) C(10) 1.422(7) yes
C(9) C(11) 1.497(6) yes
C(12) C(13) 1.242(9) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 682087
