(<i>E</i>)-4-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-ylimino)methyl]phenyl 4-chlorobenzoate
Han, Jian-Rong; Zhen, Xiao-Li; Tian, Xia; Li, Fang; Liu, Shou-Xin; Acta Crystallographica Section E 63 (2007) o4035–o4035; doi:10.1107/S1600536807043796

data_2215508
_publ_contact_author_email       'han_jianrong@163.com, liu_shouxin@163.com'
_publ_contact_author_fax         086(0311)87828831
_publ_contact_author_phone       086(0311)96707094
_publ_section_title
;(<i>E</i>)-4-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-ylimino)methyl]phenyl
 4-chlorobenzoate
;
_journal_coeditor_code           HB2534
_journal_date_accepted           2007-09-06
_journal_date_recd_electronic    2007-09-05
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4035
_journal_page_last               o4035
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807043796
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H20 Cl N3 O3'
_chemical_formula_moiety         'C25 H20 Cl N3 O3'
_chemical_formula_sum            'C25 H20 Cl N3 O3'
_chemical_formula_weight         445.89
_chemical_name_systematic
;
 (E)-4-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro
 -1H-pyrazol-4-ylimino)methyl]phenyl 4-chlorobenzoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.165(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.764(7)
_cell_length_b                   6.7113(16)
_cell_length_c                   25.605(6)
_cell_measurement_reflns_used    2545
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      3.15
_cell_volume                     4406.7(18)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(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 scans'
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10804
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.212
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0549P)^2^+0.4018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                2422
_reflns_number_total             3962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2534.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215508
_cod_database_fobs_code          2215508