Methyl 4-O-β-<small>D</small>-mannopyranosyl β-<small>D</small>-xylopyranoside
Zhang, Wenhui; Oliver, Allen G.; Vu, Henry M.; Duman, John G.; Serianni, Anthony S.; Acta Crystallographica Section C 68 (2012) o502–o506; doi:10.1107/S0108270112046689

data_2018699
_publ_section_title
;
 Methyl 4-O-\b-<small>D</small>-mannopyranosyl
 \b-<small>D</small>-xylopyranoside
;
_journal_coeditor_code           CU3015
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o502
_journal_page_last               o506
_journal_paper_doi               10.1107/S0108270112046689
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H22 O10'
_chemical_formula_moiety         'C12 H22 O10'
_chemical_formula_sum            'C12 H22 O10'
_chemical_formula_weight         326.30
_chemical_name_systematic
;
Methyl 4-O-\b-<i>D</i>-mannopyranosyl \b-<i>D</i>-xylopyranoside
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.112(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1578(6)
_cell_length_b                   4.6755(2)
_cell_length_c                   23.4908(11)
_cell_measurement_reflns_used    7736
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      69.32
_cell_measurement_theta_min      3.37
_cell_volume                     1439.39(11)
_computing_cell_refinement       'SAINT (Bruker, 2008'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008'
_computing_molecular_graphics
;
POV-ray (Cason, 2003), DIAMOND (Brandenburg, 2009) and ORTEP-3
(Farrugia, 1997)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>, 2004) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w- and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14354
_diffrn_reflns_theta_full        69.77
_diffrn_reflns_theta_max         69.77
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.254
_refine_ls_abs_structure_details 'Flack (1983), with 2045 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5062
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0454P)^2^+0.4307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                4884
_reflns_number_total             5062
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cu3015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2018699
_cod_database_fobs_code          2018699