<i>N</i>-[11-(4-Chlorophenyl)-11,12-dihydrobenzo[<i>c</i>]phenanthridin-6-yl]benzamide
Zhang, Min; Wu, Xiang-Yang; Yang, Liu-Qing; Acta Crystallographica Section E 66 (2010) o2973–o2974; doi:10.1107/S1600536810043485

data_2227619
_publ_section_title
;
 <i>N</i>-[11-(4-Chlorophenyl)-11,12-dihydrobenzo[<i>c</i>]phenanthridin-6-yl]benzamide
;
_journal_coeditor_code           HG2734
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2973
_journal_page_last               o2974
_journal_paper_doi               10.1107/S1600536810043485
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C30 H21 Cl N2 O'
_chemical_formula_moiety         'C30 H21 Cl N2 O'
_chemical_formula_sum            'C30 H21 Cl N2 O'
_chemical_formula_weight         460.94
_chemical_name_systematic
;
<i>N</i>-[11-(4-Chlorophenyl)-11,12-
dihydrobenzo[<i>c</i>]phenanthridin-6-yl]benzamide
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.567(5)
_cell_length_b                   9.6752(19)
_cell_length_c                   17.329(4)
_cell_measurement_reflns_used    10393
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.059
_cell_measurement_theta_min      1.533
_cell_volume                     4454.3(16)
_computing_cell_refinement       'Crystalclear (Rigaku, 2009)'
_computing_data_collection       'Crystalclear (Rigaku, 2009)'
_computing_data_reduction        'Crystalclear (Rigaku, 2009)'
_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      113(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27069
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9804
_exptl_absorpt_correction_T_min  0.9613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.472
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.46(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8288
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.6857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                7795
_reflns_number_total             8288
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2734.cif
_cod_data_source_block           I
_cod_original_cell_volume        4454.5(15)
_cod_database_code               2227619
_cod_database_fobs_code          2227619