10-(2-Fluorophenyl)-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
Büyükgüngör, Orhan; Kaya, Muharrem; Odabaşoğlu, Mustafa; Yıldırır, Yılmaz; Acta Crystallographica Section E 63 (2007) o2275–o2277; doi:10.1107/S1600536807014675

data_2213557
_publ_section_title
10-(2-Fluorophenyl)-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           SJ2271
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2275
_journal_page_last               o2277
_journal_paper_doi               10.1107/S1600536807014675
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H32 F N O3'
_chemical_formula_moiety         'C30 H32 F N O3'
_chemical_formula_sum            'C30 H32 F N O3'
_chemical_formula_weight         473.57
_chemical_name_systematic
;
10-(2-Fluorophenyl)-9-(4-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7-
tetrahydroacridine-1,8(2H,5H,9H,10H)-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                 100.942(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2403(6)
_cell_length_b                   10.4616(3)
_cell_length_c                   20.2330(9)
_cell_measurement_reflns_used    34276
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      1.69
_cell_volume                     2543.80(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, 1997)'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34276
_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    0.084
_exptl_absorpt_correction_T_max  0.9706
_exptl_absorpt_correction_T_min  0.9515
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.770
_exptl_crystal_size_mid          0.647
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.152
_refine_ls_extinction_coef       0.0056(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4984
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0499P)^2^+0.3089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                4015
_reflns_number_total             4984
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2271.cif
_cod_data_source_block           I
_cod_original_cell_volume        2543.80(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213557
_cod_database_fobs_code          2213557