4,4'-Dianilino-3,3'-(4-chlorobenzylidene)bis[furan-2(5<i>H</i>)-one]
Shi, Feng; Zhou, Dian-Xiang; Tu, Shu-Jiang; Acta Crystallographica Section E 65 (2009) o1513–o1514; doi:10.1107/S1600536809021084

data_2222355
_publ_section_title
;
 4,4'-Dianilino-3,3'-(4-chlorobenzylidene)bis[furan-2(5<i>H</i>)-one]
;
_journal_coeditor_code           HK2705
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1513
_journal_page_last               o1514
_journal_paper_doi               10.1107/S1600536809021084
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H21 Cl N2 O4'
_chemical_formula_moiety         'C27 H21 Cl N2 O4'
_chemical_formula_sum            'C27 H21 Cl N2 O4'
_chemical_formula_weight         472.91
_chemical_melting_point_gt       508
_chemical_melting_point_lt       509
_chemical_name_common
;
3-((4-Chlorophenyl)(2,5-dihydro-2-oxo-4-(phenylamino)furan-3-yl)methyl)-4-
(phenylamino)furan-2(5<i>H</i>)-one
;
_chemical_name_systematic
;
4,4'-Dianilino-3,3'-(4-chlorobenzylidene)bis[furan-2(5<i>H</i>)-one]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.232(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.973(5)
_cell_length_b                   11.566(5)
_cell_length_c                   17.795(8)
_cell_measurement_reflns_used    1079
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.856
_cell_measurement_theta_min      2.385
_cell_volume                     2222.5(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0868
_diffrn_reflns_av_sigmaI/netI    0.2018
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11368
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.9434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.0671
_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^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.2506
_reflns_number_gt                1802
_reflns_number_total             3913
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2705.cif
_cod_data_source_block           I
_cod_original_cell_volume        2222.6(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222355
_cod_database_fobs_code          2222355