(<i>Z</i>)-1,5-Dimethyl-4-[(5-methylthien-2-yl)methyleneamino]-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
Wang, Liang-Gui; Zheng, Yun-Fa; Yan, Guo-Bing; Acta Crystallographica Section E 63 (2007) o3178–o3178; doi:10.1107/S1600536807027997

data_2214058
_publ_section_title
(<i>Z</i>)-1,5-Dimethyl-4-[(5-methylthien-2-yl)methyleneamino]-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
_journal_coeditor_code           BI2191
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3178
_journal_page_last               o3178
_journal_paper_doi               10.1107/S1600536807027997
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H17 N3 O S'
_chemical_formula_moiety         'C17 H17 N3 O S'
_chemical_formula_sum            'C17 H17 N3 O S'
_chemical_formula_weight         311.40
_chemical_name_systematic
;
(<i>Z</i>)-1,5-Dimethyl-4-[(5-methylthien-2-yl)methyleneamino]-2-phenyl-
1<i>H</i>-pyrazol-3(2<i>H</i>)-one
;
_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                106.729(7)
_cell_angle_beta                 95.394(7)
_cell_angle_gamma                99.568(8)
_cell_formula_units_Z            2
_cell_length_a                   7.042(4)
_cell_length_b                   8.664(5)
_cell_length_c                   13.988(8)
_cell_measurement_reflns_used    2812
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.51
_cell_volume                     796.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8047
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                1998
_reflns_number_total             3140
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2191.cif
_cod_data_source_block           I
_cod_database_code               2214058
_cod_database_fobs_code          2214058