<i>N</i>-{2-Methyl-5-[(5-oxo-10,11-dihydro-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-2-yl)amino]phenyl}benzamide
Dorn, Angelika; Schollmeyer, Dieter; Laufer, Stefan A.; Acta Crystallographica Section E 66 (2010) o1867–; doi:10.1107/S1600536810024256

data_2226747
_publ_section_title
;
 <i>N</i>-{2-Methyl-5-[(5-oxo-10,11-dihydro-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-2-yl)amino]phenyl}benzamide
;
_journal_coeditor_code           ZL2285
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1867
_journal_paper_doi               10.1107/S1600536810024256
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H24 N2 O2'
_chemical_formula_moiety         'C29 H24 N2 O2'
_chemical_formula_sum            'C29 H24 N2 O2'
_chemical_formula_weight         432.50
_chemical_name_systematic
;<i>N</i>-{2-Methyl-5-[(5-oxo-10,11-dihydro-5<i>H</i>-
dibenzo[<i>a</i>,<i>d</i>]cyclohepten-2-yl)amino]phenyl}benzamide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.5878(6)
_cell_length_b                   17.0342(12)
_cell_length_c                   30.669(2)
_cell_measurement_reflns_used    6479
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      2.4
_cell_volume                     4486.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            54075
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+1.6792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1025
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                3740
_reflns_number_total             5388
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2285.cif
_cod_data_source_block           I
_cod_original_cell_volume        4486.4(5)
_cod_database_code               2226747
_cod_database_fobs_code          2226747