<i>N</i>-(1-Acetyl-5-benzoyl-1,4,5,6-tetrahydropyrrolo[3,4-<i>c</i>]pyrazol-3-yl)benzamide
Bai, Xiao-Guang; Wang, Ju-Xian; Wang, Yu-Cheng; Acta Crystallographica Section E 68 (2012) o1677–; doi:10.1107/S1600536812019708

data_2235221
_publ_section_title
;
 <i>N</i>-(1-Acetyl-5-benzoyl-1,4,5,6-tetrahydropyrrolo[3,4-<i>c</i>]pyrazol-3-yl)benzamide
;
_journal_coeditor_code           RZ2745
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1677
_journal_paper_doi               10.1107/S1600536812019708
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H18 N4 O3'
_chemical_formula_moiety         'C21 H18 N4 O3'
_chemical_formula_sum            'C21 H18 N4 O3'
_chemical_formula_weight         374.39
_chemical_name_systematic
;
<i>N</i>-(1-Acetyl-5-benzoyl-1,4,5,6-tetrahydropyrrolo[3,4-<i>c</i>]pyrazol-3-
yl)benzamide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9378(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.32163(11)
_cell_length_b                   21.1878(5)
_cell_length_c                   16.4585(3)
_cell_measurement_reflns_used    5825
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.7604
_cell_measurement_theta_min      3.4132
_cell_volume                     1842.17(7)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2011)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2011)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2011)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4713
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10256
_diffrn_reflns_theta_full        66.87
_diffrn_reflns_theta_max         66.87
_diffrn_reflns_theta_min         3.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0752P)^2^+0.8604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                2856
_reflns_number_total             3276
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2745.cif
_cod_data_source_block           I
_cod_original_cell_volume        1842.16(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235221
_cod_database_fobs_code          2235221