3-{4-[4-(3-Oxo-1,3-dihydroisobenzofuran-1-ylamino)benzyl]phenylamino}isobenzofuran-1(3<i>H</i>)-one dimethylformamide solvate
Odabaşoğlu, Mustafa; Büyükgüngör, Orhan; Acta Crystallographica Section E 62 (2006) o4142–o4144; doi:10.1107/S1600536806029813

data_2210055
_publ_section_title
;3-{4-[4-(3-Oxo-1,3-dihydroisobenzofuran-1-ylamino)benzyl]phenylamino}isobenzofuran-1(3<i>H</i>)-one
 dimethylformamide solvate
;
_journal_coeditor_code           AT2073
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4142
_journal_page_last               o4144
_journal_paper_doi               10.1107/S1600536806029813
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C29 H22 N2 O4, C3 H7 N O'
_chemical_formula_moiety         'C29 H22 N2 O4, C3 H7 N O'
_chemical_formula_sum            'C32 H29 N3 O5'
_chemical_formula_weight         535.58
_chemical_name_systematic
;
3-{4-[4-(3-Oxo-1,3-dihydroisobenzofuran-1-
ylamino)benzyl]phenylamino}isobenzofuran-1(3H)-one
dimethylformamide solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.911(7)
_cell_angle_beta                 100.893(7)
_cell_angle_gamma                104.746(6)
_cell_formula_units_Z            2
_cell_length_a                   8.0267(7)
_cell_length_b                   12.6709(11)
_cell_length_c                   14.6529(13)
_cell_measurement_reflns_used    13625
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      1.98
_cell_volume                     1382.5(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_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
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16524
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9507
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32;  Stoe & Cie, 2002)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long prismatic stick'
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.710
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5014
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0721
_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^)+(0.1127P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                2712
_reflns_number_total             5014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2073.cif
_cod_data_source_block           I
_cod_database_code               2210055
_cod_database_fobs_code          2210055