3,3-Dimethyl-10-(4-methoxyphenyl)-9-(4-nitrophenyl)-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
Miao, Chunbao; Yao, Changsheng; Tu, Shujiang; Sun, Xiaoqiang; Acta Crystallographica Section E 64 (2008) o1262–; doi:10.1107/S1600536808017212

data_2218805
_publ_section_title
3,3-Dimethyl-10-(4-methoxyphenyl)-9-(4-nitrophenyl)-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
_journal_coeditor_code           SG2245
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1262
_journal_paper_doi               10.1107/S1600536808017212
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C28 H28 N2 O5'
_chemical_formula_moiety         'C28 H28 N2 O5'
_chemical_formula_sum            'C28 H28 N2 O5'
_chemical_formula_weight         472.52
_chemical_melting_point          498
_chemical_name_systematic
;
3,3-Dimethyl-10-(4-methoxyphenyl)-9-(4-nitrophenyl)-
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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.251(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.463(2)
_cell_length_b                   12.104(2)
_cell_length_c                   16.408(3)
_cell_measurement_reflns_used    9180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     2449.6(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23202
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.58
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0452P)^2^+0.665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                3901
_reflns_number_total             4466
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2245.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218805
_cod_database_fobs_code          2218805