Methyl 3-<i>O</i>-α-<small>L</small>-fucopyranosyl β-<small>D</small>-glucopyranoside tetrahydrate
Eriksson, Lars; Widmalm, Göran; Acta Crystallographica Section E 68 (2012) o3180–o3181; doi:10.1107/S1600536812041992

data_2236397
_publ_section_title
;
 Methyl 3-<i>O</i>-\a-<small>L</small>-fucopyranosyl
 \b-<small>D</small>-glucopyranoside tetrahydrate
;
_journal_coeditor_code           IS5198
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3180
_journal_page_last               o3181
_journal_paper_doi               10.1107/S1600536812041992
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H24 O10, 4H2 O'
_chemical_formula_moiety         'C13 H24 O10, 4(H2 O)'
_chemical_formula_sum            'C13 H32 O14'
_chemical_formula_weight         412.39
_chemical_name_systematic
;
Methyl 3-<i>O</i>-\a-<i>L</i>-fucopyranosyl \b-<i>D</i>-glucopyranoside
tetrahydrate
;
_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                 100.1180(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6150(2)
_cell_length_b                   7.13620(10)
_cell_length_c                   13.9716(2)
_cell_measurement_reflns_used    26696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.0190
_cell_measurement_theta_min      3.9398
_cell_volume                     943.75(3)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Xcalibur 3 diffractometer with Sapphire 3 CCD'
_diffrn_measurement_method       '\w scans at different \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37858
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         3.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.257
_refine_ls_extinction_coef       0.020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4836
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0456P)^2^+0.0842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                4644
_reflns_number_total             4836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5198.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2236397
_cod_database_fobs_code          2236397