1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenylsulfonamido)-1<i>H</i>-pyrazole-3-carbonitrile
Zhang, Xiao-Hong; Zhong, Ping; Xiao, Hong-Ping; Hu, Mao-Lin; Acta Crystallographica Section E 61 (2005) o2134–o2135; doi:10.1107/S160053680501812X

data_2206168
_publ_section_title
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenylsulfonamido)-1<i>H</i>-pyrazole-3-carbonitrile
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2134
_journal_page_last               o2135
_journal_paper_doi               10.1107/S160053680501812X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C18 H11 Cl2 F3 N4 O3 S'
_chemical_formula_moiety         'C18 H11 Cl2 F3 N4 O3 S'
_chemical_formula_sum            'C18 H11 Cl2 F3 N4 O3 S'
_chemical_formula_weight         491.27
_chemical_melting_point          492
_chemical_name_systematic
;
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyylsulfonamido)-
1H-pyrazole-3-carbonitrile
;
_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                99.651(2)
_cell_angle_beta                 100.645(2)
_cell_angle_gamma                102.014(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3444(9)
_cell_length_b                   10.1558(10)
_cell_length_c                   11.6007(11)
_cell_measurement_reflns_used    1737
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      2.74
_cell_volume                     1033.65(17)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX 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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5556
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_correction_T_min  0.8995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+1.3536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.1960
_reflns_number_gt                2845
_reflns_number_total             3659
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6524.cif
_cod_data_source_block           I
_cod_database_code               2206168
_cod_database_fobs_code          2206168