(1<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>S</i>)-6-Hydroxy-3-tosyloxytropan-8-ium chloride
Yu, Nian-Xi; Yang, Li-Min; Lu, Yang; Acta Crystallographica Section E 66 (2010) o317–; doi:10.1107/S1600536809055366

data_2224845
_publ_section_title
;
 (1<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>S</i>)-6-Hydroxy-3-tosyloxytropan-8-ium
 chloride
;
_journal_coeditor_code           BQ2182
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o317
_journal_paper_doi               10.1107/S1600536809055366
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H22 N O4 S +, Cl- '
_chemical_formula_moiety         'C15 H22 N O4 S +, Cl-'
_chemical_formula_sum            'C15 H22 Cl N O4 S'
_chemical_formula_weight         347.85
_chemical_melting_point          412
_chemical_name_common
;
(1<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>S</i>)-6-Hydroxy-3-
(4-methylphenylsulfonyloxy)tropan-8-ium chloride
;
_chemical_name_systematic
;
(1<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>S</i>)-6-Hydroxy-3-tosyloxytropan-8-ium
chloride
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.894(2)
_cell_angle_beta                 76.790(2)
_cell_angle_gamma                85.560(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1958(9)
_cell_length_b                   9.3680(12)
_cell_length_c                   13.4124(17)
_cell_measurement_reflns_used    2053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.696
_cell_measurement_theta_min      4.630
_cell_volume                     826.57(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4886
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.151
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.238
_refine_ls_abs_structure_details 'Flack (1983), 3603 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.15(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         4168
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0600P)^2^+] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                3497
_reflns_number_total             4168
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2182.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224845
_cod_database_fobs_code          2224845