(4<i>Z</i>)-4-[(2<i>E</i>)-1-Hydroxy-3-(3-nitrophenyl)prop-2-en-1-ylidene]-3-methyl-1-(4-methylphenyl)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Chaudhry, Faryal; Tahir, M. Nawaz; Khan, Misbahul Ain; Ather, Abdul Qayyum; Asif, Nadia; Acta Crystallographica Section E 68 (2012) o2044–; doi:10.1107/S1600536812025238

data_2235465
_publ_section_title
;
 (4<i>Z</i>)-4-[(2<i>E</i>)-1-Hydroxy-3-(3-nitrophenyl)prop-2-en-1-ylidene]-3-methyl-1-(4-methylphenyl)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           HB6835
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2044
_journal_paper_doi               10.1107/S1600536812025238
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H17 N3 O4'
_chemical_formula_moiety         'C20 H17 N3 O4'
_chemical_formula_sum            'C20 H17 N3 O4'
_chemical_formula_weight         363.37
_chemical_name_systematic
;
(4<i>Z</i>)-4-[(2<i>E</i>)-1-Hydroxy-3-(3-nitrophenyl)prop-2-en-1-ylidene]-
3-methyl-1-(4-methylphenyl)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
;
_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
_cell_angle_beta                 121.188(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.8712(16)
_cell_length_b                   12.1917(10)
_cell_length_c                   16.733(2)
_cell_measurement_reflns_used    1823
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.06
_cell_volume                     3467.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12231
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.216
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0688P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                1823
_reflns_number_total             3328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6835.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235465
_cod_database_fobs_code          2235465