(1<i>S</i>,3<i>R</i>,4<i>R</i>)-1,3,4,6-Tetra-<i>O</i>-acetyl-2-<i>O</i>-methylsulfonyl-α-<small>D</small>-mannopyranoside
Liu, Chun-Yan; An, Qi; Li, Hui; Acta Crystallographica Section E 63 (2007) o2293–o2294; doi:10.1107/S1600536807015619

data_2213335
_publ_section_title
(1<i>S</i>,3<i>R</i>,4<i>R</i>)-1,3,4,6-Tetra-<i>O</i>-acetyl-2-<i>O</i>-methylsulfonyl-\a-<small>D</small>-mannopyranoside
_journal_coeditor_code           HB2345
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2293
_journal_page_last               o2294
_journal_paper_doi               10.1107/S1600536807015619
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H22 O12 S'
_chemical_formula_moiety         'C15 H22 O12 S'
_chemical_formula_sum            'C15 H22 O12 S'
_chemical_formula_weight         426.39
_chemical_name_systematic
;
1,3,4,6-Tetra-O-acetyl-2-O-methylsulfonyl-\a-D-mannopyranoside
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.947(2)
_cell_length_b                   10.373(3)
_cell_length_c                   22.477(6)
_cell_measurement_reflns_used    3654
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.76
_cell_measurement_theta_min      2.45
_cell_volume                     2086.0(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11993
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.243
_refine_ls_abs_structure_details 'Flack (1983), 1794 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0468P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                2968
_reflns_number_total             4249
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2345.cif
_cod_data_source_block           I
_cod_original_cell_volume        2086.2(9)
_cod_database_code               2213335
_cod_database_fobs_code          2213335