Crystal structure and computational studies of (3<i>Z</i>)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3<i>H</i>)-one
Köysal, Yavuz; Bülbül, Hakan; İlhan, İlhan Özer; Akın, Nazenin; Dege, Necmi; Acta Crystallographica Section E 72 (2016) 1852–1855; doi:10.1107/S2056989016018600

data_2241963
_publ_section_title
;
 Crystal structure and computational studies of
 (3<i>Z</i>)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3<i>H</i>)-one
;
_journal_coeditor_code           WM5340
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1852
_journal_page_last               1855
_journal_paper_doi               10.1107/S2056989016018600
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C23 H14 N4 O7'
_chemical_formula_moiety         'C23 H14 N4 O7'
_chemical_formula_sum            'C23 H14 N4 O7'
_chemical_formula_weight         458.38
_chemical_name_systematic
(3<i>Z</i>)-4-Benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3<i>H</i>)-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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.183(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7156(11)
_cell_length_b                   6.3660(3)
_cell_length_c                   16.0288(7)
_cell_measurement_reflns_used    18113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      1.32
_cell_volume                     2040.02(17)
_computing_cell_refinement
;
X-AREA (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)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18074
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.037
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_correction_T_min  0.9535
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(<i>X-RED32</i>; Stoe & Cie, 2002)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.112
_refine_diff_density_min         -0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0424P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                2617
_reflns_number_total             3992
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5340sup1.cif
_cod_data_source_block           I
_cod_database_code               2241963
_cod_database_fobs_code          2241963
_shelx_hkl_checksum              27689
_shelx_res_checksum              68852