9-(4-Fluorophenyl)-3,3,6,6-tetramethyl-10-<i>p</i>-tolyl-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
Tang, Ziqiang; Liu, Changning; Wu, Shanshan; Hao, Wenjuan; Acta Crystallographica Section E 64 (2008) o1844–; doi:10.1107/S1600536808027256

data_2219366
_publ_section_title
9-(4-Fluorophenyl)-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           HK2514
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1844
_journal_paper_doi               10.1107/S1600536808027256
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C30 H32 F N O2'
_chemical_formula_moiety         'C30 H32 F N O2'
_chemical_formula_sum            'C30 H32 F N O2'
_chemical_formula_weight         457.58
_chemical_melting_point_gt       540
_chemical_melting_point_lt       541
_chemical_name_systematic
;9-(4-Fluorophenyl)-3,3,6,6-tetramethyl-10-<i>p</i>-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 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.317(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1533(15)
_cell_length_b                   10.9643(12)
_cell_length_c                   16.1053(15)
_cell_measurement_reflns_used    2294
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      2.2586
_cell_measurement_theta_min      2.264
_cell_volume                     2614.2(5)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13238
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0429P)^2^+1.7217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                2277
_reflns_number_total             4605
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2514.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219366
_cod_database_fobs_code          2219366