2,3,8,12,13-Pentamethoxy-5<i>H</i>-dibenzo[<i>c</i>,<i>n</i>]acridin-7(6<i>H</i>)-one toluene solvate
Marlon R Lutz Jr; Matthias Zeller; Daniel P. Becker; Acta Crystallographica Section E 63 (2007) o3857–o3858; doi:10.1107/S1600536807040548

data_2215211
_publ_section_title
;2,3,8,12,13-Pentamethoxy-5<i>H</i>-dibenzo[<i>c</i>,<i>n</i>]acridin-7(6<i>H</i>)-one
 toluene solvate
;
_journal_coeditor_code           LH2480
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3857
_journal_page_last               o3858
_journal_paper_doi               10.1107/S1600536807040548
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H25 N O6, C7 H8'
_chemical_formula_moiety         'C26 H25 N O6, C7 H8'
_chemical_formula_sum            'C33 H33 N O6'
_chemical_formula_weight         539.60
_chemical_name_systematic
;
2,3,8,12,13-Pentamethoxy-5H-dibenzo[c,n]acridin-7(6H)-one toluene solvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.571(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.952(4)
_cell_length_b                   7.1736(18)
_cell_length_c                   25.787(6)
_cell_measurement_reflns_used    6322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5425
_cell_measurement_theta_min      2.949
_cell_volume                     2757.1(12)
_computing_cell_refinement
;
CELL_NOW (Sheldrick, 2004) and SAINT-Plus (Bruker, 2003)
;
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \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
;
not defined due to twin pairing errors, Herbst-Irmer, 2006
;
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40178
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         10641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0759
_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^)+(0.0913P)^2^+1.3281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                7887
_reflns_number_total             10641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2480.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215211
_cod_database_fobs_code          2215211