9-(4-Chlorophenyl)-3,3,6,6-tetramethyl-10-(4-methylphenyl)-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
Xiangshan Wang; Daqing Shi; Shujiang Tu; Acta Crystallographica Section E 59 (2003) o1139–o1140; doi:10.1107/S1600536803015125

data_2202790
_publ_section_title
9-(4-Chlorophenyl)-3,3,6,6-tetramethyl-10-(4-methylphenyl)-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1139
_journal_page_last               o1140
_journal_paper_doi               10.1107/S1600536803015125
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C30 H32 Cl N O2'
_chemical_formula_moiety         'C30 H32 Cl N O2'
_chemical_formula_sum            'C30 H32 Cl N O2'
_chemical_formula_weight         474.02
_chemical_melting_point          547.0(10)
_chemical_name_systematic
;
9-(4-Chlorophenyl)-3,3,6,6-tetramethyl-10-(4-methylphenyl)-
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                 102.310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.246(2)
_cell_length_b                   11.007(2)
_cell_length_c                   16.244(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.86
_cell_measurement_theta_min      2.77
_cell_volume                     2663.3(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5509
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.9475
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Sheldrick, 1990)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.170
_refine_ls_extinction_coef       0.0113(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4826
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0526P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                2812
_reflns_number_total             4826
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6269.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '546-548' was changed to '547.0(10)'
- 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 '546-548' was changed to '547.0(10)'
- 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        2663.0(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202790
_cod_database_fobs_code          2202790