<i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-(4-nitrophenyl)acetamide
Kaur, Manpreet; Jasinski, Jerry P.; Yathirajan, H. S.; Narayana, B.; Byrappa, K.; Acta Crystallographica Section E 70 (2014) o636–o637; doi:10.1107/S1600536814009738

data_2239532
_publ_section_title
;
 <i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-(4-nitrophenyl)acetamide
;
_journal_coeditor_code           HG5393
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o636
_journal_page_last               o637
_journal_paper_doi               10.1107/S1600536814009738
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C19 H18 N4 O4'
_chemical_formula_moiety         'C19 H18 N4 O4'
_chemical_formula_sum            'C19 H18 N4 O4'
_chemical_formula_weight         366.37
_chemical_name_systematic
;
<i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-(4-nitrophenyl)acetamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
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_cell_angle_beta                 84.399(7)
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_cell_formula_units_Z            2
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_cell_length_c                   15.8720(13)
_cell_measurement_reflns_used    2476
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.3560
_cell_measurement_theta_min      5.3570
_cell_volume                     869.32(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5113
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_diffrn_reflns_theta_max         71.553
_diffrn_reflns_theta_min         5.387
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.212
_refine_ls_extinction_coef       0.0160(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.1699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                2913
_reflns_number_total             3262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5393sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        869.33(13)
_cod_database_code               2239532
_cod_database_fobs_code          2239532
_shelx_hkl_checksum              8361
_shelx_res_checksum              37951