<i>N</i>-Cyclohexyl-5<i>H</i>,7<i>H</i>-13,15-dimethyl-9-nitro-5-oxophenanthrido[4,4a,5-<i>bc</i>][1,4]benzoxazepine-7-carboxamide
Luo, Jia-Lu; Wu, Jin-Long; Acta Crystallographica Section E 65 (2009) o1996–; doi:10.1107/S1600536809028712

data_2222936
_publ_section_title
<i>N</i>-Cyclohexyl-5<i>H</i>,7<i>H</i>-13,15-dimethyl-9-nitro-5-oxophenanthrido[4,4a,5-<i>bc</i>][1,4]benzoxazepine-7-carboxamide
_journal_coeditor_code           XU2558
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1996
_journal_paper_doi               10.1107/S1600536809028712
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C29 H27 N3 O5'
_chemical_formula_moiety         'C29 H27 N3 O5'
_chemical_formula_sum            'C29 H27 N3 O5'
_chemical_formula_weight         497.54
_chemical_name_systematic
;
<i>N</i>-Cyclohexyl-5<i>H</i>,7<i>H</i>-13,15-dimethyl-9-nitro-5-
oxophenanthrido[4,4a,5-<i>bc</i>][1,4]benzoxazepine-7-carboxamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.428(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7451(4)
_cell_length_b                   27.8791(7)
_cell_length_c                   8.4917(3)
_cell_measurement_reflns_used    15928
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2452.1(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rolling anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23870
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.231
_refine_ls_extinction_coef       0.0051(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0432P)^2^+1P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                3756
_reflns_number_total             5594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2558.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222936
_cod_database_fobs_code          2222936