<i>N</i>-(1-Cyanocyclohexyl)-1,2,3-benzothiadiazole-7-carboxamide
Feng-Li Liu; Zhi-Jin Fan; Hai-Bin Song; Xiu-Feng Liu; Yong-Gang Zhang; Acta Crystallographica Section E 61 (2005) o4054–o4055; doi:10.1107/S160053680503607X

data_2207481
_publ_section_title
;
 <i>N</i>-(1-Cyanocyclohexyl)-1,2,3-benzothiadiazole-7-carboxamide
;
_journal_coeditor_code           CI6667
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4054
_journal_page_last               o4055
_journal_paper_doi               10.1107/S160053680503607X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H14 N4 O S'
_chemical_formula_moiety         'C14 H14 N4 O S'
_chemical_formula_sum            'C14 H14 N4 O S'
_chemical_formula_weight         286.35
_chemical_melting_point          490
_chemical_name_systematic
;
N-(1-Cyanocyclohexyl)-1,2,3-benzothiadiazole-7-carboxamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                117.308(4)
_cell_angle_beta                 96.217(6)
_cell_angle_gamma                100.195(5)
_cell_formula_units_Z            4
_cell_length_a                   11.0871(17)
_cell_length_b                   11.8713(19)
_cell_length_c                   12.0846(19)
_cell_measurement_reflns_used    956
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      3.39
_cell_volume                     1357.9(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7142
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.204
_refine_ls_extinction_coef       0.028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.3245P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                3527
_reflns_number_total             4777
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6667.cif
_cod_data_source_block           I
_cod_database_code               2207481
_cod_database_fobs_code          2207481