9-(4-Methoxyphenyl)-3,3,6,6-tetramethyl-10-<i>p</i>-tolyl-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
Odabaşoğlu, Mustafa; Kaya, Muharrem; Büyükgüngör, Orhan; Yıldırır, Yılmaz; Türker, Lemi; Acta Crystallographica Section E 63 (2007) o1763–o1765; doi:10.1107/S1600536807010926

data_2213015
_publ_section_title
9-(4-Methoxyphenyl)-3,3,6,6-tetramethyl-10-<i>p</i>-tolyl-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
_journal_coeditor_code           SJ2242
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1763
_journal_page_last               o1765
_journal_paper_doi               10.1107/S1600536807010926
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C31 H35 N O3'
_chemical_formula_moiety         'C31 H35 N O3'
_chemical_formula_sum            'C31 H35 N O3'
_chemical_formula_weight         469.60
_chemical_name_systematic
;
9-(4-Methoxyphenyl)-3,3,6,6-tetramethyl-10-p-tolyl-1,2,3,4,5,6,7,8,9,10-
decahydroacridine-1,8-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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.963(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2442(7)
_cell_length_b                   11.0188(5)
_cell_length_c                   20.0428(11)
_cell_measurement_reflns_used    33312
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      1.69
_cell_volume                     2654.8(2)
_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 IPDS-II'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0192
_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            33312
_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    0.075
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.9625
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.380
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.165
_refine_ls_extinction_coef       0.0062(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5228
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0613P)^2^+0.1646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                3732
_reflns_number_total             5228
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2242.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213015
_cod_database_fobs_code          2213015