Crystal structure of ethyl (<i>E</i>)-2-cyano-3-(thiophen-2-yl)acrylate: two conformers forming a discrete disorder
Castro Agudelo, Brian; Cárdenas, Juan C.; Macías, Mario A.; Ochoa-Puentes, Cristian; Sierra, Cesar A.; Acta Crystallographica Section E 73 (2017) 1287–1289; doi:10.1107/S2056989017010799

data_2242272
_publ_section_title
;
 Crystal structure of ethyl (<i>E</i>)-2-cyano-3-(thiophen-2-yl)acrylate:
 two conformers forming a discrete disorder
;
_journal_coeditor_code           FF2150
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1287
_journal_page_last               1289
_journal_paper_doi               10.1107/S2056989017010799
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C10 H9 N O2 S'
_chemical_formula_moiety         'C10 H9 N O2 S'
_chemical_formula_sum            'C10 H9 N O2 S'
_chemical_formula_weight         207.24
_chemical_name_systematic
;
Ethyl (<i>E</i>)-2-cyano-3-(thiophen-2-yl)acrylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 109.28(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.637(2)
_cell_length_b                   6.8965(16)
_cell_length_c                   11.817(3)
_cell_measurement_reflns_used    2818
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.3260
_cell_measurement_theta_min      4.4980
_cell_volume                     1049.0(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 5.3072
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_min         3.088
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.239
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2016)
;
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.7374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                1049
_reflns_number_total             1171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff2150sup1.cif
_cod_data_source_block           I
_cod_database_code               2242272
_cod_database_fobs_code          2242272
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              2623
_shelx_res_checksum              65027