10-(4-Bromophenyl)-5,7,7-trimethyl-7,8-dihydro-5<i>H</i>-indeno[1,2-<i>b</i>]quinoline-9,11(6<i>H</i>,10<i>H</i>)-dione
Zi-Qiang Tang; Bo Jiang; Shu-Jiang Tu; Acta Crystallographica Section E 62 (2006) o5119–o5120; doi:10.1107/S1600536806042516

data_2211064
_publ_section_title
10-(4-Bromophenyl)-5,7,7-trimethyl-7,8-dihydro-5<i>H</i>-indeno[1,2-<i>b</i>]quinoline-9,11(6<i>H</i>,10<i>H</i>)-dione
_journal_coeditor_code           HK2151
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5119
_journal_page_last               o5120
_journal_paper_doi               10.1107/S1600536806042516
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C25 H22 Br N O2'
_chemical_formula_moiety         'C25 H22 Br N O2'
_chemical_formula_sum            'C25 H22 Br N O2'
_chemical_formula_weight         448.35
_chemical_melting_point          502.0(10)
_chemical_name_systematic
;
10-(4-Bromophenyl)-5,7,7-trimethyl-7,8-dihydro-5H-
indeno[1,2-b]quinoline-9,11(6H,10H)-dione
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.230(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.821(5)
_cell_length_b                   12.180(3)
_cell_length_c                   18.693(5)
_cell_measurement_reflns_used    2260
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.083
_cell_measurement_theta_min      2.242
_cell_volume                     4136.9(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker 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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10697
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_T_max  0.6233
_exptl_absorpt_correction_T_min  0.5005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0365P)^2^+4.2566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                2200
_reflns_number_total             3652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2151.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '501-503' was changed to '502.0(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 '501-503' was changed to '502.0(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        4137.0(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211064
_cod_database_fobs_code          2211064