(4<i>Z</i>)-4-[(2,6-Diisopropylanilino)(phenyl)methylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Lai, Shu-Ling; Chang, Ching-Yao; Acta Crystallographica Section E 67 (2011) o324–; doi:10.1107/S1600536811000602

data_2229277
_publ_section_title
;
 (4<i>Z</i>)-4-[(2,6-Diisopropylanilino)(phenyl)methylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           XU5120
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o324
_journal_paper_doi               10.1107/S1600536811000602
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C29 H31 N3 O'
_chemical_formula_moiety         'C29 H31 N3 O'
_chemical_formula_sum            'C29 H31 N3 O'
_chemical_formula_weight         437.57
_chemical_name_systematic
;
(4<i>Z</i>)-4-[(2,6-Diisopropylanilino)(phenyl)methylidene]-3-methyl-
1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9094(6)
_cell_length_b                   10.6947(5)
_cell_length_c                   17.9676(8)
_cell_measurement_reflns_used    7431
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      71.5832
_cell_measurement_theta_min      4.1361
_cell_volume                     2480.6(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.0690
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3 Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8437
_diffrn_reflns_theta_full        71.63
_diffrn_reflns_theta_max         71.63
_diffrn_reflns_theta_min         4.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.205
_refine_ls_abs_structure_details 'Flack (1983), 1293 Friedel pairs'
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                3643
_reflns_number_total             3755
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5120.cif
_cod_data_source_block           I
_cod_database_code               2229277
_cod_database_fobs_code          2229277