(E)-3-(4-Chlorophenyl)-3-cyclopropyl-2-(phenylthio)acrylonitrile
Roche, D.; Métin, J.; Madesclaire, M.; Acta Crystallographica Section C Crystal Structure Communications 52 (1996) 3104–; doi:10.1107/S0108270196007172

data_2021867
_publ_section_title
;
 (E)-3-(4-Chlorophenyl)-3-cyclopropyl-2-(phenylthio)acrylonitrile
;
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              3104
_journal_paper_doi               10.1107/S0108270196007172
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C18 H14 Cl1 N1 S1'
_chemical_formula_sum            'C18 H14 Cl N S'
_chemical_formula_weight         311.828
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7390(10)
_cell_length_b                   7.621(2)
_cell_length_c                   36.561(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     1599.1(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2755
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2953
_exptl_crystal_density_meas      1.26
_exptl_crystal_density_method    'flotation in xylene'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.11
_refine_ls_extinction_coef       'g = 0.566 x 10^-7^'
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.34
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1462
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1466
_reflns_number_total             2755
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1104sup1.cif
_cod_data_source_block           cf1104a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1599.1(6)
_cod_original_formula_sum        'C18 H14 Cl1 N1 S1'
_cod_database_code               2021867