(4<i>Z</i>)-4-[1-(2-Aminoanilino)ethylidene]-3-methyl-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one
Samba, Mohamed; Djerrari, Bahia; Minnih, Mohamed Said; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 2 (2017) x170256–; doi:10.1107/S2414314617002565

data_1545483
_publ_section_title
;
 (4<i>Z</i>)-4-[1-(2-Aminoanilino)ethylidene]-3-methyl-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one
;
_journal_coeditor_code           SJ4087
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170256
_journal_paper_doi               10.1107/S2414314617002565
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C18 H18 N4 O'
_chemical_formula_moiety         'C18 H18 N4 O'
_chemical_formula_sum            'C18 H18 N4 O'
_chemical_formula_weight         306.36
_chemical_name_systematic
(4<i>Z</i>)-4-[1-(2-Aminoanilino)ethylidene]-3-methyl-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.7820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6575(2)
_cell_length_b                   7.17490(10)
_cell_length_c                   25.3062(5)
_cell_measurement_reflns_used    8108
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.3914
_cell_measurement_theta_min      5.1199
_cell_volume                     1568.51(5)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11756
_diffrn_reflns_theta_full        68.500
_diffrn_reflns_theta_max         72.385
_diffrn_reflns_theta_min         5.120
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.182
_refine_ls_extinction_coef       0.0050(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0455P)^2^+0.4468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                2596
_reflns_number_total             3032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4087sup1.cif
_cod_data_source_block           I
_cod_database_code               1545483
_cod_database_fobs_code          1545483
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              45430
_shelx_res_checksum              89428