(<i>E</i>)-3-Methyl-5-(4-methylphenoxy)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde <i>O</i>-[(2-chloro-1,3-thiazol-5-yl)methyl]oxime
Dai, Hong; Zhang, Yu-Ting; Shi, Yu-Jun; Zhang, Wen-Wen; Shen, Yong-Jun; Acta Crystallographica Section E 67 (2011) o727–; doi:10.1107/S1600536811006702

data_2229362
_publ_section_title
;
 (<i>E</i>)-3-Methyl-5-(4-methylphenoxy)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
 <i>O</i>-[(2-chloro-1,3-thiazol-5-yl)methyl]oxime
;
_journal_coeditor_code           DS2094
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o727
_journal_paper_doi               10.1107/S1600536811006702
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H19 Cl N4 O2 S'
_chemical_formula_moiety         'C22 H19 Cl N4 O2 S'
_chemical_formula_sum            'C22 H19 Cl N4 O2 S'
_chemical_formula_weight         438.92
_chemical_name_systematic
;
(<i>E</i>)-3-Methyl-5-(4-methylphenoxy)-1-phenyl-1<i>H</i>-pyrazole-4-
carbaldehyde <i>O</i>-[(2-chloro-1,3-thiazol-5-yl)methyl]oxime
;
_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                102.700(6)
_cell_angle_beta                 107.885(6)
_cell_angle_gamma                93.634(7)
_cell_formula_units_Z            2
_cell_length_a                   8.114(3)
_cell_length_b                   11.452(4)
_cell_length_c                   12.494(4)
_cell_measurement_reflns_used    1218
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.27
_cell_measurement_theta_min      2.67
_cell_volume                     1067.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5562
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Triclinic
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0490P)^2^+0.1132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                2030
_reflns_number_total             3755
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2094.cif
_cod_data_source_block           I
_cod_database_code               2229362
_cod_database_fobs_code          2229362