10-(4-Bromophenyl)-9-(4-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7-tetrahydroacridine-1,8(2<i>H</i>,5<i>H</i>,9<i>H</i>,10<i>H</i>)-dione
Odabaşoğlu, Mustafa; Kaya, Muharrem; Büyükgüngör, Orhan; Yıldırır, Yılmaz; Acta Crystallographica Section E 63 (2007) o2162–o2164; doi:10.1107/S1600536807014729

data_2213080
_publ_section_title
10-(4-Bromophenyl)-9-(4-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7-tetrahydroacridine-1,8(2<i>H</i>,5<i>H</i>,9<i>H</i>,10<i>H</i>)-dione
_journal_coeditor_code           AT2249
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2162
_journal_page_last               o2164
_journal_paper_doi               10.1107/S1600536807014729
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H32 Br N O3'
_chemical_formula_moiety         'C30 H32 Br N O3'
_chemical_formula_sum            'C30 H32 Br N O3'
_chemical_formula_weight         534.48
_chemical_name_systematic
;
10-(4-Bromophenyl)-9-(4-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7-
tetrahydroacridine-1,8(2<i>H</i>,5<i>H</i>,9<i>H</i>,10<i>H</i>)-dione
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.011(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2412(5)
_cell_length_b                   10.9837(4)
_cell_length_c                   20.1373(9)
_cell_measurement_reflns_used    37558
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      1.69
_cell_volume                     2657.69(19)
_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 IPDSII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37558
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.6707
_exptl_absorpt_correction_T_min  0.4413
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.427
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.628
_refine_diff_density_min         -1.003
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0483P)^2^+1.7859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                3902
_reflns_number_total             5231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2249.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213080
_cod_database_fobs_code          2213080