Methyl 2-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)(thiophen-2-yl)methyl]amino}-3-phenylpropionate
Zhu, Hualing; Zhao, Xinxin; Wang, Zhan; Ren, Junjie; Zhang, Miao; Acta Crystallographica Section E 67 (2011) o2200–; doi:10.1107/S1600536811029904

data_2231245
_publ_section_title
;
 Methyl
 2-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)(thiophen-2-yl)methyl]amino}-3-phenylpropionate
;
_journal_coeditor_code           OM2448
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2200
_journal_paper_doi               10.1107/S1600536811029904
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H23 N3 O3 S'
_chemical_formula_moiety         'C25 H23 N3 O3 S'
_chemical_formula_sum            'C25 H23 N3 O3 S'
_chemical_formula_weight         445.52
_chemical_name_systematic
;
Methyl 2-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-
4-ylidene)(thiophen-2-yl)methyl]-amino}-3-phenylpropionate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 104.903(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.649(2)
_cell_length_b                   18.712(6)
_cell_length_c                   9.349(3)
_cell_measurement_reflns_used    5148
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.18
_cell_volume                     1124.0(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11848
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_correction_T_min  0.9656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.195
_refine_ls_abs_structure_details 'Flack (1983), 2401 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         2747
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0327P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                2315
_reflns_number_total             2747
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om2448.cif
_cod_data_source_block           I
_cod_original_cell_volume        1124.0(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231245
_cod_database_fobs_code          2231245