Ethyl 4-(5-bromo-1<i>H</i>-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Gündüz, Miyase Gözde; Butcher, Ray J.; Öztürk Yildirim, Sema; El-Khouly, Ahmed; Şafak, Cihat; Şimşek, Rahime; Acta Crystallographica Section E 68 (2012) o3404–o3405; doi:10.1107/S1600536812046909

data_2236911
_publ_section_title
;
 Ethyl
 4-(5-bromo-1<i>H</i>-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
;
_journal_coeditor_code           HG5269
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3404
_journal_page_last               o3405
_journal_paper_doi               10.1107/S1600536812046909
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H25 Br N2 O3'
_chemical_formula_moiety         'C23 H25 Br N2 O3'
_chemical_formula_sum            'C23 H25 Br N2 O3'
_chemical_formula_weight         457.36
_chemical_name_systematic
;
Ethyl 4-(5-bromo-1<i>H</i>-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-
hexahydroquinoline-3-carboxylate
;
_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                 105.582(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.0044(6)
_cell_length_b                   16.8802(5)
_cell_length_c                   18.8341(7)
_cell_measurement_reflns_used    6306
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5359
_cell_measurement_theta_min      3.2734
_cell_volume                     4288.7(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.966
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17300
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.72
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    2.825
_exptl_absorpt_correction_T_max  0.514
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'[(Clark & Reid, 1995) implemented in <i>CrysAlis RED</i> (Agilent (2011)]'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.8252
_exptl_crystal_size_mid          0.6926
_exptl_crystal_size_min          0.4775
_refine_diff_density_max         1.309
_refine_diff_density_min         -1.009
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0780P)^2^+4.2146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                7227
_reflns_number_total             8621
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5269.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236911
_cod_database_fobs_code          2236911