9-(1,3-Benzodioxol-5-yl)-3,3,6,6-tetramethyl-10-<i>p</i>-tolyl-3,4,6,7-tetrahydroacridine-1,8(2<i>H</i>,5<i>H</i>,9<i>H</i>,10<i>H</i>)-dione
Zi-Qiang Tang; Xu-Dong Cao; Bo Jiang; Chun-Mei Li; Dian-Xiang Zhou; Acta Crystallographica Section E 63 (2007) o3811–o3811; doi:10.1107/S1600536807038998

data_2215164
_publ_section_title
9-(1,3-Benzodioxol-5-yl)-3,3,6,6-tetramethyl-10-<i>p</i>-tolyl-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           HK2306
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3811
_journal_page_last               o3811
_journal_paper_doi               10.1107/S1600536807038998
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C31 H33 N O4'
_chemical_formula_moiety         'C31 H33 N O4'
_chemical_formula_sum            'C31 H33 N O4'
_chemical_formula_weight         483.58
_chemical_melting_point          536.5(5)
_chemical_name_systematic
;
9-(1,3-Benzodioxol-5-yl)-3,3,6,6-tetramethyl-10-p-tolyl-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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.286(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.344(3)
_cell_length_b                   11.074(2)
_cell_length_c                   19.772(3)
_cell_measurement_reflns_used    1625
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.021
_cell_measurement_theta_min      2.405
_cell_volume                     2640.9(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13410
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9680
_exptl_absorpt_correction_T_min  0.9650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0478P)^2^+1.2257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                2042
_reflns_number_total             4650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2306.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '536-537' was changed to '536.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '536-537' was changed to '536.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2640.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215164
_cod_database_fobs_code          2215164