(7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,-9,10,10a-octahydrophenanthren-1-yl)methanaminium 4-toluenesulfonate
Li, Yong; Zeng, Tao; Huang, Dao-zhan; Acta Crystallographica Section E 64 (2008) o872–; doi:10.1107/S1600536808010210

data_2218100
_publ_section_title
;(7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,-9,10,10a-octahydrophenanthren-1-yl)methanaminium
 4-toluenesulfonate
;
_journal_coeditor_code           DN2336
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o872
_journal_paper_doi               10.1107/S1600536808010210
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H32 N +, C7 H7 O3 S -'
_chemical_formula_moiety         'C20 H32 N +, C7 H7 O3 S -'
_chemical_formula_sum            'C27 H39 N O3 S'
_chemical_formula_weight         457.65
_chemical_name_systematic
;
(7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-
yl)methanaminium 4-toluenesulfonate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9954(2)
_cell_length_b                   11.7039(5)
_cell_length_c                   37.0381(13)
_cell_measurement_reflns_used    5550
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.44
_cell_measurement_theta_min      2.40
_cell_volume                     2598.95(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-32 (Farrugia, 1998)
and
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            22386
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.9560
_exptl_absorpt_correction_T_min  0.9419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       box
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.355
_refine_ls_abs_structure_details 'Flack (1983), 2489 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5925
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0817P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                4346
_reflns_number_total             5925
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2336.cif
_cod_data_source_block           I
_cod_database_code               2218100
_cod_database_fobs_code          2218100