<i>N</i>,<i>N</i>,<i>N</i>-Trimethyl-<i>N</i>-(methyl 5-deoxy-2,3-<i>O</i>-isopropylidene-β-<small>D</small>-ribofuranosid-5-yl)ammonium 4-methylbenzenesulfonate sesquihydrate
Dmochowska, Barbara; Sikora, Karol; Chojnacki, Jaroslaw; Wojnowski, Wieslaw; Wiśniewski, Andrzej; Acta Crystallographica Section E 69 (2013) o1019–o1020; doi:10.1107/S1600536813014797

data_2238270
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>-Trimethyl-<i>N</i>-(methyl
 5-deoxy-2,3-<i>O</i>-isopropylidene-\b-<small>D</small>-ribofuranosid-5-yl)ammonium
 4-methylbenzenesulfonate sesquihydrate
;
_journal_coeditor_code           TK5228
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1019
_journal_page_last               o1020
_journal_paper_doi               10.1107/S1600536813014797
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H24 N O4 +, C7 H7 O3 S -, 1.5H2 O'
_chemical_formula_moiety         'C12 H24 N O4 +, C7 H7 O3 S -, 1.5(H2 O)'
_chemical_formula_sum            'C19 H34 N O8.5 S'
_chemical_formula_weight         444.53
_chemical_name_systematic
;<i>N</i>,<i>N</i>,<i>N</i>-Trimethyl-<i>N</i>-(methyl
5-deoxy-2,3-<i>O</i>-isopropylidene-\b-D-ribofuranosid-5-yl)ammonium
4-methylbenzenesulfonate sesquihydrate
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.619(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4896(15)
_cell_length_b                   7.9311(11)
_cell_length_c                   13.4853(17)
_cell_measurement_reflns_used    3067
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1142.4(3)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'<i>PLATON</i> (Spek, 2009) and <i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM4CCD (Sapphire2 detector)'
_diffrn_measurement_method       '\w scans, 1 deg frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26053
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.93
_diffrn_standards_interval_count 40
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
One and half molecule of water assumed to be in the void
;
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.309
_refine_ls_abs_structure_details 'Flack & Bernardinelli (1999)'
_refine_ls_abs_structure_Flack   0.08(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4481
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+0.6709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                4325
_reflns_number_total             4481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5228.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2238270
_cod_database_fobs_code          2238270