1-Methyl-3-trifluoromethyl-5-[(3-chlorophenyl)sulfanyl]-1<i>H</i>-pyrazole-4-carbaldehyde <i>O</i>-(4-chlorobenzoyl)oxime
Dai, Hong; Zhang, Hai-Jun; Shi, Lei; Luo, Kun-Peng; Shi, Yu-Jun; Acta Crystallographica Section E 67 (2011) o3343–; doi:10.1107/S1600536811047970

data_2232630
_publ_section_title
;
 1-Methyl-3-trifluoromethyl-5-[(3-chlorophenyl)sulfanyl]-1<i>H</i>-pyrazole-4-carbaldehyde
 <i>O</i>-(4-chlorobenzoyl)oxime
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3343
_journal_paper_doi               10.1107/S1600536811047970
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H12 Cl2 F3 N3 O2 S'
_chemical_formula_moiety         'C19 H12 Cl2 F3 N3 O2 S'
_chemical_formula_sum            'C19 H12 Cl2 F3 N3 O2 S'
_chemical_formula_weight         474.28
_chemical_name_systematic
;
1-Methyl-3-trifluoromethyl-5-[(3-chlorophenyl)sulfanyl]-1<i>H</i>-pyrazole-4-
carbaldehyde <i>O</i>-(4-chlorobenzoyl)oxime
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1405(16)
_cell_length_b                   18.680(4)
_cell_length_c                   13.737(3)
_cell_measurement_reflns_used    4368
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.853
_cell_measurement_theta_min      2.181
_cell_volume                     2077.1(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11802
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.9468
_exptl_absorpt_correction_T_min  0.9217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Monoclinic
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.375
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0717P)^2^+0.2323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                2794
_reflns_number_total             3654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv5193.cif
_cod_data_source_block           I
_cod_original_cell_volume        2077.0(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232630
_cod_database_fobs_code          2232630