2-(3,4-Dichlorophenyl)-<i>N</i>-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)acetamide
Mahan, Aneeka; Butcher, Ray J.; Nayak, Prakash S.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 69 (2013) o402–o403; doi:10.1107/S1600536813002341

data_2237493
_publ_section_title
;
 2-(3,4-Dichlorophenyl)-<i>N</i>-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)acetamide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o402
_journal_page_last               o403
_journal_paper_doi               10.1107/S1600536813002341
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H17 Cl2 N3 O2'
_chemical_formula_moiety         'C19 H17 Cl2 N3 O2'
_chemical_formula_sum            'C19 H17 Cl2 N3 O2'
_chemical_formula_weight         390.26
_chemical_name_systematic
;
2-(3,4-Dichlorophenyl)-<i>N</i>-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-
1<i>H</i>-pyrazol-4-yl)acetamide
;
_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                 101.213(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   17.2064(8)
_cell_length_b                   20.7984(9)
_cell_length_c                   15.6102(7)
_cell_measurement_reflns_used    4632
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      37.5788
_cell_measurement_theta_min      3.1025
_cell_volume                     5479.7(4)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2011)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlisPro (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      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.1348
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54403
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         37.66
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2011)
based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.095
_refine_diff_density_max         3.461
_refine_diff_density_min         -0.842
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         27521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2322
_refine_ls_R_factor_gt           0.1194
_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^)+(0.1574P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2654
_refine_ls_wR_factor_ref         0.3448
_reflns_number_gt                11938
_reflns_number_total             27521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg5286.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237493
_cod_database_fobs_code          2237493