2-(2,4-Dichlorophenyl)-<i>N</i>-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)acetamide
Butcher, Ray J.; Mahan, Aneeka; Nayak, P. S.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 69 (2013) o39–; doi:10.1107/S1600536812049628

data_2237126
_publ_section_title
;
 2-(2,4-Dichlorophenyl)-<i>N</i>-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)acetamide
;
_journal_coeditor_code           BT6879
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o39
_journal_paper_doi               10.1107/S1600536812049628
_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-(2,4-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           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.772(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.1853(5)
_cell_length_b                   8.18108(9)
_cell_length_c                   21.0978(4)
_cell_measurement_reflns_used    9236
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5216
_cell_measurement_theta_min      3.5303
_cell_volume                     3773.28(16)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (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 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12628
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.71
_diffrn_reflns_theta_min         4.04
_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.429
_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    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.5866
_exptl_crystal_size_mid          0.2159
_exptl_crystal_size_min          0.0806
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0530P)^2^+3.0975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                3663
_reflns_number_total             3849
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt6879.cif
_cod_data_source_block           I
_cod_original_cell_volume        3773.26(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237126
_cod_database_fobs_code          2237126