5-(3-Chlorophenylsulfanyl)-1-methyl-3-trifluoromethyl-1<i>H</i>-pyrazole-4-carbaldehyde <i>O</i>-[(2-chloro-1,3-thiazol-5-yl)methyl]oxime
Dai, Hong; Li, Shuang; Luo, Kun-Peng; Fang, Jian-Xin; Shi, Yu-Jun; Acta Crystallographica Section E 68 (2012) o155–; doi:10.1107/S160053681105358X

data_2233075
_publ_section_title
;
 5-(3-Chlorophenylsulfanyl)-1-methyl-3-trifluoromethyl-1<i>H</i>-pyrazole-4-carbaldehyde
 <i>O</i>-[(2-chloro-1,3-thiazol-5-yl)methyl]oxime
;
_journal_coeditor_code           AA2035
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o155
_journal_paper_doi               10.1107/S160053681105358X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H11 Cl2 F3 N4 O S2'
_chemical_formula_moiety         'C16 H11 Cl2 F3 N4 O S2'
_chemical_formula_sum            'C16 H11 Cl2 F3 N4 O S2'
_chemical_formula_weight         467.31
_chemical_name_systematic
;
5-(3-Chlorophenylsulfanyl)-1-methyl-3-trifluoromethyl-1<i>H</i>-pyrazole-4-
carbaldehyde <i>O</i>-[(2-chloro-1,3-thiazol-5-yl)methyl]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                 110.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.328(3)
_cell_length_b                   12.787(3)
_cell_length_c                   13.139(3)
_cell_measurement_reflns_used    5433
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.212
_cell_measurement_theta_min      1.593
_cell_volume                     1944.3(9)
_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_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       '\w 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  0.1155
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9881
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_correction_T_min  0.8908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.940
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0878
_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^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2725
_reflns_number_gt                2725
_reflns_number_total             3309
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            aa2035.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233075
_cod_database_fobs_code          2233075