9-(5-Bromo-1<i>H</i>-indol-3-yl)-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione dimethyl sulfoxide monosolvate
El-Khouly, Ahmed; Öztürk Yildirim, Sema; Butcher, Ray J.; Şimsek, Rahime; Şafak, Cihat; Acta Crystallographica Section E 68 (2012) o3337–; doi:10.1107/S1600536812045886

data_2236908
_publ_section_title
;
 9-(5-Bromo-1<i>H</i>-indol-3-yl)-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
 dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           HG5266
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3337
_journal_paper_doi               10.1107/S1600536812045886
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H19 Br N2 O2, C2 H6 O S'
_chemical_formula_moiety         'C21 H19 Br N2 O2, C2 H6 O S'
_chemical_formula_sum            'C23 H25 Br N2 O3 S'
_chemical_formula_weight         489.42
_chemical_name_systematic
;
9-(5-Bromo-1<i>H</i>-indol-3-yl)-1,2,3,4,5,6,7,8,9,10-
decahydroacridine-1,8-dione dimethyl sulfoxide monosolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.623(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1544(4)
_cell_length_b                   18.9619(8)
_cell_length_c                   12.9790(5)
_cell_measurement_reflns_used    7435
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5380
_cell_measurement_theta_min      3.5331
_cell_volume                     2169.72(16)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_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      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14006
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.72
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    3.708
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Agilent, 2011), using a multi-faceted
crystal model (Clark & Reid, 1995)]
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.5135
_exptl_crystal_size_mid          0.2250
_exptl_crystal_size_min          0.1171
_refine_diff_density_max         1.962
_refine_diff_density_min         -1.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4444
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0699P)^2^+3.3586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                4183
_reflns_number_total             4444
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5266.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236908
_cod_database_fobs_code          2236908