2-{(<i>Z</i>)-2-[(<i>E</i>)-1-(2-Hydroxyphenyl)methylidene]hydrazono}-1,2-diphenylethan-1-one
Abbasi, Alireza; Mohammadi Ziarani, Ghodsi; Tarighi, Sara; Acta Crystallographica Section E 63 (2007) o2579–o2580; doi:10.1107/S1600536807018727

data_2213422
_publ_section_title
2-{(<i>Z</i>)-2-[(<i>E</i>)-1-(2-Hydroxyphenyl)methylidene]hydrazono}-1,2-diphenylethan-1-one
_journal_coeditor_code           KJ2052
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2579
_journal_page_last               o2580
_journal_paper_doi               10.1107/S1600536807018727
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H16 N2 O2'
_chemical_formula_moiety         'C21 H16 N2 O2'
_chemical_formula_sum            'C21 H16 N2 O2'
_chemical_formula_weight         328.36
_chemical_name_systematic
2-{(Z)-2-[(E)-1-(2-Hydroxyphenyl)methylidene]hydrazono}-1,2-diphenylethan-1-one
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.39(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.804(3)
_cell_length_b                   9.2783(13)
_cell_length_c                   11.244(2)
_cell_measurement_reflns_used    13138
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.05
_cell_volume                     1729.6(5)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS Software'
_computing_molecular_graphics    'IPDS Software'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe IPDS area-detector'
_diffrn_measurement_method       \f
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13138
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_correction_T_min  0.9531
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.123
_refine_diff_density_min         -0.146
_refine_ls_extinction_coef       0.031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0708P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                1833
_reflns_number_total             3356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2052.cif
_cod_data_source_block           I
_cod_original_cell_volume        1729.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213422
_cod_database_fobs_code          2213422