Crystal structure of (<i>Z</i>)-4-[1-(4-acetylanilino)ethylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Mahfouz, Refaat M.; Demircioğlu, Zeynep; Abbady, Mohamed S.; Büyükgüngör, Orhan; Acta Crystallographica Section E 71 (2015) 94–96; doi:10.1107/S2056989014026899

data_2240318
_publ_section_title
;
 Crystal structure of
 (<i>Z</i>)-4-[1-(4-acetylanilino)ethylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           HB7330
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              94
_journal_page_last               96
_journal_paper_doi               10.1107/S2056989014026899
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H19 N3 O2'
_chemical_formula_moiety         'C20 H19 N3 O2'
_chemical_formula_sum            'C20 H19 N3 O2'
_chemical_formula_weight         333.38
_chemical_name_systematic
(<i>Z</i>)-4-[1-(4-Acetylanilino)ethylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 107.425(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8549(4)
_cell_length_b                   11.6070(5)
_cell_length_c                   13.1591(5)
_cell_measurement_reflns_used    3705
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.43
_cell_volume                     1727.60(12)
_computing_cell_refinement
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w-scan rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25592
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9349
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0592P)^2^+0.1897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                2772
_reflns_number_total             3584
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7330sup1.cif
_cod_data_source_block           I
_cod_database_code               2240318
_cod_database_fobs_code          2240318
_shelx_hkl_checksum              7363
_shelx_res_checksum              69020
_shelxl_version_number           .2013