Methyl 2-<i>O</i>-β-<small>L</small>-fucopyranosyl α-<small>D</small>-glucopyranoside monohydrate: a synchrotron study
Färnbäck, Magnus; Eriksson, Lars; Widmalm, Göran; Acta Crystallographica Section C 64 (2008) o31–o32; doi:10.1107/S0108270107059756

data_2016448
_publ_section_title
;
 Methyl 2-<i>O</i>-\b-<small>L</small>-fucopyranosyl
 \a-<small>D</small>-glucopyranoside monohydrate: a synchrotron study
;
_journal_coeditor_code           SF3069
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o31
_journal_page_last               o32
_journal_paper_doi               10.1107/S0108270107059756
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H24 O10, H2 O'
_chemical_formula_moiety         'C13 H24 O10, H2 O'
_chemical_formula_sum            'C13 H26 O11'
_chemical_formula_weight         358.34
_chemical_name_systematic
;
Methyl 2-<i>O</i>-\b-L-fucopyranosyl \a-D-glucopyranoside 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           'Manual editing of cif produced by SHELXL-97 '
_cell_angle_alpha                90.000
_cell_angle_beta                 96.876(12)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.166(2)
_cell_length_b                   6.3924(16)
_cell_length_c                   18.518(4)
_cell_measurement_reflns_used    4040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.11
_cell_measurement_theta_min      1.36
_cell_volume                     842.2(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Diamond (Bergerhoff, 1996)'
_computing_publication_material  'Platon (Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Smart 1K CCD'
_diffrn_measurement_method       '\w scan at different \f'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Beamline I711, Maxlab'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.872
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4040
_diffrn_reflns_theta_full        32.12
_diffrn_reflns_theta_max         32.12
_diffrn_reflns_theta_min         1.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         1751
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+0.2168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                1726
_reflns_number_total             1751
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3069.cif
_cod_data_source_block           I
_cod_original_cell_volume        842.1(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2016448
_cod_database_fobs_code          2016448