5-Cyclohexylamino-2-phenyl-4-thiazolecarbonitrile
Kammoun, M.; Hajjem, B.; Jouini, T.; Baccar, B.; Acta Crystallographica Section C 52 (1996) 1006–1007; doi:10.1107/S0108270195013709

data_2004720
_publ_contact_author
;
 Professor T. Jouini
 D\'epartement de Chimie
 Facult\'e des Sciences
 Campus Universitaire
 1060 Tunis
 Tunisie
;
_publ_section_title
;
 5-Cyclohexylamino-2-phenyl-4-thiazolecarbonitrile
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1006
_journal_page_last               1007
_journal_paper_doi               10.1107/S0108270195013709
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H17 N3 S'
_chemical_formula_weight         283.393
_chemical_melting_point          410.15
_chemical_name_systematic
;
5-Cyclohexylamino-2-phenyl-4-thiazolecarbonitrile
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1990(10)
_cell_length_b                   5.731(3)
_cell_length_c                   28.812(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1513.0(9)
_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_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus Seifert Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0096
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            2826
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.160
_refine_ls_extinction_coef       0.0150(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.179
_refine_ls_goodness_of_fit_obs   1.254
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_restrained_S_obs      1.254
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_obs          0.0401
_refine_ls_shift/esd_max         -0.186
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.6124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0955
_refine_ls_wR_factor_obs         0.0897
_reflns_number_observed          2114
_reflns_number_total             2649
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1133.cif
_cod_data_source_block           haj3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '137\%C' was changed to '410.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.6124P] 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^)+(0.0258P)^2^+0.6124P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     ' -P 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004720