9-(4-Bromophenyl)-3,3,7-trimethyl-3,4-dihydroacridin-1(2<i>H</i>)-one
Shujiang Tu; Bo Jiang; Xiang Zou; Tuanjie Li; Acta Crystallographica Section E 61 (2005) o2570–o2572; doi:10.1107/S1600536805022270

data_2206390
_publ_section_title
;
 9-(4-Bromophenyl)-3,3,7-trimethyl-3,4-dihydroacridin-1(2<i>H</i>)-one
;
_journal_coeditor_code           CV6527
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2570
_journal_page_last               o2572
_journal_paper_doi               10.1107/S1600536805022270
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H20 Br N O'
_chemical_formula_moiety         'C22 H20 Br N O'
_chemical_formula_sum            'C22 H20 Br N O'
_chemical_formula_weight         394.30
_chemical_melting_point          .513E-305
_chemical_name_systematic
;
9-(4-Bromophenyl)-3,3,7-trimethyl-3,4-dihydroacridin-1(2H)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.134(2)
_cell_angle_beta                 112.428(3)
_cell_angle_gamma                99.831(3)
_cell_formula_units_Z            2
_cell_length_a                   10.045(2)
_cell_length_b                   10.247(2)
_cell_length_c                   11.261(2)
_cell_measurement_reflns_used    2153
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.185
_cell_measurement_theta_min      2.213
_cell_volume                     933.3(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens SMART 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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4925
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.211
_exptl_absorpt_correction_T_max  0.6539
_exptl_absorpt_correction_T_min  0.4498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0469P)^2^+0.1846P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                2609
_reflns_number_total             3255
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6527.cif
_cod_data_source_block           I
_cod_original_cell_volume        933.3(4)
_cod_database_code               2206390
_cod_database_fobs_code          2206390