Ethyl 2-{[(1<i>Z</i>)-(3-methyl-5-oxo-1-phenyl-1,5-dihydropyrazol-4-ylidene)(phenyl)methyl]amino}-3-phenylpropanoate
Xin Zhang; Hua-Ling Zhu; Hai-Zhen Xu; Mei Dong; Acta Crystallographica Section E 61 (2005) o1629–o1630; doi:10.1107/S1600536805014182

data_2205882
_publ_section_title
;Ethyl
 2-{[(1<i>Z</i>)-(3-methyl-5-oxo-1-phenyl-1,5-dihydropyrazol-4-ylidene)(phenyl)methyl]amino}-3-phenylpropanoate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1629
_journal_page_last               o1630
_journal_paper_doi               10.1107/S1600536805014182
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C28 H27 N3 O3'
_chemical_formula_moiety         'C28 H27 N3 O3'
_chemical_formula_sum            'C28 H27 N3 O3'
_chemical_formula_weight         453.53
_chemical_name_systematic
;
Ethyl 2-{[(1Z)-(3-methyl-5-oxo-1-phenyl-1,5-dihydropyrazol-4-
ylidene)(phenyl)methyl]amino}-3-phenylpropanoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.315(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.521(3)
_cell_length_b                   16.629(5)
_cell_length_c                   14.080(4)
_cell_measurement_reflns_used    4184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      1.94
_cell_volume                     2375.9(12)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12125
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4184
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.8249P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                2661
_reflns_number_total             4184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6420.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205882
_cod_database_fobs_code          2205882