Ethyl Cyano(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetate
Pomés Hernández, R.; Duque Rodríguez, J.; Novoa de Armas, H.; Toscano, R. A.; Acta Crystallographica Section C 52 (1996) 1731–1733; doi:10.1107/S0108270195017227

data_2005183
_publ_section_title
;
 Ethyl Cyano(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1731
_journal_page_last               1733
_journal_paper_doi               10.1107/S0108270195017227
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C14 H12 N2 O3 S1'
_chemical_formula_sum            'C14 H12 N2 O3 S'
_chemical_formula_weight         288.32
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 96.65(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   9.811(3)
_cell_length_b                   12.845(2)
_cell_length_c                   22.107(3)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.2
_cell_measurement_theta_min      7.8
_cell_volume                     2767.2(10)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'SHELXL93 and SHELXTL-Plus'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5183
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.23
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      1.370
_exptl_crystal_description       laminar
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4873
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~^2^) + (0.0444P)^2^ + 1.7550P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.114
_reflns_number_observed          2176
_reflns_number_total             4875
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sz1026.cif
_cod_data_source_block           sz1026a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H12 N2 O3 S1'
_cod_database_code               2005183