9-(1,3-Benzodioxol-5-yl)-10-(4-chlorophenyl)-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
Quande Liu; Ziqiang Tang; Xihua Du; Acta Crystallographica Section E 63 (2007) o3924–o3924; doi:10.1107/S160053680704175X

data_2215173
_publ_section_title
9-(1,3-Benzodioxol-5-yl)-10-(4-chlorophenyl)-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           HK2316
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3924
_journal_page_last               o3924
_journal_paper_doi               10.1107/S160053680704175X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H30 Cl N O4'
_chemical_formula_moiety         'C30 H30 Cl N O4'
_chemical_formula_sum            'C30 H30 Cl N O4'
_chemical_formula_weight         504.00
_chemical_melting_point          560.5(5)
_chemical_name_systematic
;
9-(1,3-Benzodioxol-5-yl)-10-(4-chlorophenyl)-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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.054(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.339(2)
_cell_length_b                   10.991(2)
_cell_length_c                   19.753(3)
_cell_measurement_reflns_used    2146
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.844
_cell_measurement_theta_min      2.395
_cell_volume                     2619.8(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10447
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_correction_T_min  0.9628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.0688
_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^)+(0.078P)^2^+0.7779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.2004
_reflns_number_gt                2041
_reflns_number_total             4537
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2316.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '560-561' was changed to '560.5(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 '560-561' was changed to '560.5(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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215173
_cod_database_fobs_code          2215173