4a-Hydroxy-2,3,8a-trimethyl-6-oxo-8-phenylperhydroisoquinolinium chloride
Kostochka, Mickael L.; Lezina, Valentina P.; Stash, Adam I.; Vatsadze, Sergey Z.; Zyk, Nikolay V.; Acta Crystallographica Section E 60 (2004) o1472–o1473; doi:10.1107/S1600536804018999

data_2204206
_publ_section_title
;
 4a-Hydroxy-2,3,8a-trimethyl-6-oxo-8-phenylperhydroisoquinolinium
 chloride
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1472
_journal_page_last               o1473
_journal_paper_doi               10.1107/S1600536804018999
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C18 H26 N O2 +, Cl -'
_chemical_formula_moiety         'C18 H26 N O2 +, Cl -'
_chemical_formula_sum            'C18 H26 Cl N O2'
_chemical_formula_weight         323.85
_chemical_name_systematic
;
4a-Hydroxy-2,3,8a-trimethyl-6-oxo-8-phenylperhydroisoquinolinium chloride
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.149(3)
_cell_length_b                   9.339(2)
_cell_length_c                   12.227(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.2
_cell_volume                     1655.4(6)
_computing_cell_refinement       'CAD-4 Diffractometer Program'
_computing_data_collection
'CAD-4 Diffractometer Program (Schagen et al., 1988)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  beta-filtr
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3059
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          .56
_exptl_crystal_size_mid          .48
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.203
_refine_ls_extinction_coef       0.0052(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         2906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0447P)^2^+0.3033P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                2215
_reflns_number_total             2906
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6389.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2204206
_cod_database_fobs_code          2204206