(±)-9-(2-Bromophenyl)-7,7-dimethyl-1,3,4,5,6,7,8,9-octahydrofuro[3,4-<i>b</i>]quinoline-1,8-dione
Şimşek, Rahime; Linden, Anthony; Şafak, Cihat; Acta Crystallographica Section C 56 (2000) 351–353; doi:10.1107/S0108270199015255

data_2010774
_publ_section_title
(+-)-9-(2-Bromophenyl)-7,7-dimethyl-1,3,4,5,6,7,8,9-octahydrofuro[3,4-<i>b</i>]quinoline-1,8-dione
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              351
_journal_page_last               353
_journal_paper_doi               10.1107/S0108270199015255
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C19 H18 Br N O3'
_chemical_formula_sum            'C19 H18 Br N O3'
_chemical_formula_weight         388.26
_chemical_melting_point          575
_chemical_name_systematic
;
(+-)-9-(2-Bromophenyl)-7,7-dimethyl-1,3,4,5,6,7,8,9-octahydrofuro[3,4-
b]quinoline-1,8-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'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.11(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.724(5)
_cell_length_b                   10.911(4)
_cell_length_c                   14.218(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    180.0(10)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      18.5
_cell_volume                     1672.8(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1991)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      180.0(10)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .091
_diffrn_reflns_av_sigmaI/netI    .127
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4239
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  .609
_exptl_absorpt_correction_T_min  .536
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .21
_refine_diff_density_max         .866
_refine_diff_density_min         -.737
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .967
_refine_ls_R_factor_all          .160
_refine_ls_R_factor_gt           .059
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0831P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .165
_reflns_number_gt                2018
_reflns_number_total             3842
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1350.cif
_cod_data_source_block           I
_cod_original_cell_volume        1672.9(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010774
_cod_database_fobs_code          2010774