(1<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>S</i>)-6-Acetoxy-8-methyl-3-(<i>p</i>-tolylsulfonyloxy)-8-azoniabicyclo[3.2.1]octane (2<i>R</i>,3<i>R</i>)-2,3-bis(benzoyloxy)-3-carboxypropanoate
Yang, Li-Min; Xie, Yi-Fan; Gu, Ya-Fang; Chen, Hong-Zhuan; Lu, Yang; Acta Crystallographica Section E 65 (2009) o1037–; doi:10.1107/S1600536809012732

data_2221857
_publ_section_title
;(1<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>S</i>)-6-Acetoxy-8-methyl-3-(<i>p</i>-tolylsulfonyloxy)-8-azoniabicyclo[3.2.1]octane
 (2<i>R</i>,3<i>R</i>)-2,3-bis(benzoyloxy)-3-carboxypropanoate
;
_journal_coeditor_code           WW2139
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1037
_journal_paper_doi               10.1107/S1600536809012732
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C17 H24 N O5 S +, C18 H13 O8 -'
_chemical_formula_sum            'C35 H37 N O13 S'
_chemical_formula_weight         711.72
_chemical_melting_point          445
_chemical_name_systematic
;
(1<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>S</i>)-6-Acetoxy-8-methyl-3-(<i>p</i>-
tolylsulfonyloxy)-8-azoniabicyclo[3.2.1]octane
(2<i>R</i>,3<i>R</i>)-2,3-bis(benzoyloxy)-3-carboxypropanoate
;
_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                   7.4153(5)
_cell_length_b                   19.2664(12)
_cell_length_c                   24.7388(16)
_cell_measurement_reflns_used    3212
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.585
_cell_measurement_theta_min      4.538
_cell_volume                     3534.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2080)'
_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 0.999
_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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18779
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.169
_refine_ls_abs_structure_details 'Flack (1983), 3094 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6550
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                5135
_reflns_number_total             6550
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2139.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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               2221857
_cod_database_fobs_code          2221857