<i>trans</i>-2-(2-Thienyl)-3-(5-phenyl-2-furyl)propenenitrile
Lokaj, Ján; Štetinová, Jarmila; Kada, Rudolf; Kettmann, Viktor; Warda, Salam A.; Acta Crystallographica Section C 54 (1998) 787–788; doi:10.1107/S0108270197010585

data_2007341
_publ_section_title
;
 <i>trans</i>-2-(2-Thienyl)-3-(5-phenyl-2-furyl)propenenitrile
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              787
_journal_page_last               788
_journal_paper_doi               10.1107/S0108270197010585
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C17 H11 N O S'
_chemical_formula_sum            'C17 H11 N O S'
_chemical_formula_weight         277.33
_chemical_melting_point          408
_chemical_name_systematic
;
2-(2-thienyl)-3-(5-phenyl-2-furyl)propenenitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.456(2)
_cell_length_b                   11.277(2)
_cell_length_c                   12.676(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38
_cell_measurement_theta_min      25
_cell_volume                     1381.9(6)
_computing_cell_refinement       'Syntex P2~1~ diffractometer software'
_computing_data_collection       'Syntex P2~1~ diffractometer software'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) '
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~ diffractometer '
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2214
_diffrn_reflns_theta_max         59.96
_diffrn_reflns_theta_min         4.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      1.340(10)
_exptl_crystal_density_method    'flotation in bromoform-hexane'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.295
_refine_ls_extinction_coef       0.0090(15)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2056
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_obs          .0610
_refine_ls_shift/esd_max         0.035
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1025P)^2^+0.1198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1461
_refine_ls_wR_factor_obs         .1415
_reflns_number_observed          1878
_reflns_number_total             2056
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1199.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1025P)^2^+0.1198P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.1025P)^2^+0.1198P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1381.9(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007341