(1<i>R</i>,3<i>R</i>,3a<i>S</i>,8a<i>R</i>)-4-Oxo-3-phenyl-1-[(1<i>R</i>)-1-phenylethyl]decahydrocyclohepta[<i>b</i>]pyrrol-1-ium bromide
Rybakov, Victor B.; Belov, Dmitry S.; Lukyanenko, Evgeny R.; Kurkin, Alexander V.; Yurovskaya, Marina A.; Acta Crystallographica Section E 68 (2012) o2227–; doi:10.1107/S1600536812028073

data_2235538
_publ_section_title
;
 (1<i>R</i>,3<i>R</i>,3a<i>S</i>,8a<i>R</i>)-4-Oxo-3-phenyl-1-[(1<i>R</i>)-1-phenylethyl]decahydrocyclohepta[<i>b</i>]pyrrol-1-ium
 bromide
;
_journal_coeditor_code           LD2065
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2227
_journal_paper_doi               10.1107/S1600536812028073
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H28 N O +, Br -'
_chemical_formula_moiety         'C23 H28 N O +, Br -'
_chemical_formula_sum            'C23 H28 Br N O'
_chemical_formula_weight         414.36
_chemical_melting_point_gt       498.1
_chemical_melting_point_lt       498.5
_chemical_name_systematic
;
(1<i>R</i>,3<i>R</i>,3a<i>S</i>,8a<i>R</i>)-4-Oxo-3-phenyl-1-[(1<i>R</i>)-
1-phenylethyl]decahydrocyclohepta[<i>b</i>]pyrrol-1-ium bromide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'X-AREA, SHELXL97 and manual editing of yur31.cif'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.449(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7996(4)
_cell_length_b                   13.3136(8)
_cell_length_c                   11.3167(8)
_cell_measurement_reflns_used    6482
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.20
_cell_measurement_theta_min      1.81
_cell_volume                     1021.38(11)
_computing_cell_refinement       '<i>X-AREA</i> (Stoe & Cie, 2012)'
_computing_data_collection       '<i>X-AREA</i> (Stoe & Cie, 2012)'
_computing_data_reduction        '<i>X-AREA</i> (Stoe & Cie, 2012)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Four cyrcle diffractometer'
_diffrn_measurement_device_type  'Stoe STADI-VARI Pilatus-100K'
_diffrn_measurement_method       'Rotation method'
_diffrn_radiation_monochromator  'Plane graphite'
_diffrn_radiation_source         'LFF Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8956
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    2.024
_exptl_absorpt_correction_T_max  0.4824
_exptl_absorpt_correction_T_min  0.2287
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(<i>X-AREA</i>; Stoe & Cie, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.285
_refine_ls_abs_structure_details 'Flack (1983), 897 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.018(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2995
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0568P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                2116
_reflns_number_total             2995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ld2065.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2235538