Phenyl 2,3,4-tri-<i>O</i>-benzyl-1-thio-α-<small>D</small>-mannopyranoside monohydrate
Durka, Maxime; Norberg, Bernadette; Roué, Yvain; Vincent, Stéphane P.; Wouters, Johan; Acta Crystallographica Section E 66 (2010) o1525–; doi:10.1107/S1600536810019604

data_2226454
_publ_section_title
;
 Phenyl
 2,3,4-tri-<i>O</i>-benzyl-1-thio-\a-<small>D</small>-mannopyranoside
 monohydrate
;
_journal_coeditor_code           HB5424
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1525
_journal_paper_doi               10.1107/S1600536810019604
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C33 H34 O5 S, H2 O'
_chemical_formula_moiety         'C33 H34 O5 S, H2 O'
_chemical_formula_sum            'C33 H36 O6 S'
_chemical_formula_weight         560.69
_chemical_name_systematic
;
Phenyl 2,3,4-tri-<i>O</i>-benzyl-1-thio-\a-D-mannopyranoside monohydrate
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.380(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6280(10)
_cell_length_b                   8.0840(10)
_cell_length_c                   14.832(2)
_cell_measurement_reflns_used    7534
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      3.00
_cell_volume                     1484.4(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ruby CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12650
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             596.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.166
_refine_ls_abs_structure_details 'Flack (1983), 2381 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5205
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0359P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                4333
_reflns_number_total             5205
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5424.cif
_cod_data_source_block           I
_cod_original_cell_volume        1484.4(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2226454
_cod_database_fobs_code          2226454