(<i>Z</i>)-2-[2-(Cyanoimino)-1,3-thiazolidin-1-yl]-1,3-diphenylprop-2-en-1-one
Dai, Hong; Zhang, Xin; Qin, Xue; Qin, Zheng-Fang; Fang, Jian-Xin; Acta Crystallographica Section E 63 (2007) o4283–o4283; doi:10.1107/S1600536807048696

data_2216017
_publ_section_title
(<i>Z</i>)-2-[2-(Cyanoimino)-1,3-thiazolidin-1-yl]-1,3-diphenylprop-2-en-1-one
_journal_coeditor_code           IS2212
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4283
_journal_page_last               o4283
_journal_paper_doi               10.1107/S1600536807048696
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H15 N3 O S'
_chemical_formula_moiety         'C19 H15 N3 O S'
_chemical_formula_sum            'C19 H15 N3 O S'
_chemical_formula_weight         333.40
_chemical_name_systematic
;
(Z)-2-[2-(Cyanoimino)-1,3-thiazolidin-1-yl]-1,3-diphenylprop-2-en-1-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.660(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.927(4)
_cell_length_b                   8.389(4)
_cell_length_c                   10.883(5)
_cell_measurement_reflns_used    1300
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      3.16
_cell_volume                     836.3(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4284
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.9760
_exptl_absorpt_correction_T_min  0.9664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Monoclinic
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.187
_refine_ls_abs_structure_details 'Flack (1983), 1288 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2864
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.0872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                2018
_reflns_number_total             2864
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2212.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2216017
_cod_database_fobs_code          2216017