1,3,4,6-Tetra-<i>O</i>-acetyl-2-<i>O</i>-benzyl-α-<small>D</small>-mannopyranose
An, Qi; Jiang, Shende; Acta Crystallographica Section E 63 (2007) o213–o214; doi:10.1107/S1600536806051476

data_2211726
_publ_section_title
1,3,4,6-Tetra-<i>O</i>-acetyl-2-<i>O</i>-benzyl-\a-<small>D</small>-mannopyranose
_journal_coeditor_code           BI2103
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o213
_journal_page_last               o214
_journal_paper_doi               10.1107/S1600536806051476
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H26 O10'
_chemical_formula_moiety         'C21 H26 O10'
_chemical_formula_sum            'C21 H26 O10'
_chemical_formula_weight         438.42
_chemical_name_systematic
;
1,3,4,6-tetra-O-acetyl-2-O-benzyl-\a-D-mannopyranose
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.612(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.855(6)
_cell_length_b                   10.138(8)
_cell_length_c                   13.949(10)
_cell_measurement_reflns_used    1327
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      19.80
_cell_measurement_theta_min      2.49
_cell_volume                     1107.2(15)
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5692
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.150
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0486P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                1345
_reflns_number_total             2076
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2103.cif
_cod_data_source_block           I
_cod_original_cell_volume        1107.3(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2211726
_cod_database_fobs_code          2211726