Methyl 3-<i>O</i>-α-<small>L</small>-fucopyranosyl α-<small>D</small>-galactopyranoside: a synchrotron study
Eriksson, Lars; Widmalm, Göran; Acta Crystallographica Section E 68 (2012) o528–; doi:10.1107/S1600536812002279

data_2233464
_publ_section_title
;
 Methyl 3-<i>O</i>-\a-<small>L</small>-fucopyranosyl
 \a-<small>D</small>-galactopyranoside: a synchrotron study
;
_journal_coeditor_code           HB6569
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o528
_journal_paper_doi               10.1107/S1600536812002279
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H24 O10'
_chemical_formula_moiety         'C13 H24 O10'
_chemical_formula_sum            'C13 H24 O10'
_chemical_formula_weight         340.32
_chemical_name_systematic
;
Methyl 3-<i>O</i>-\a-L-fucopyranosyl \a-D-galactopyranoside
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.78478(11)
_cell_length_b                   15.7859(5)
_cell_length_c                   19.4401(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1468.35(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'MARCCD (Marresearch, 2010)'
_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 0.0806
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Marresearch MARCCD 165'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'I911, Maxlab'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.907
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7469
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.005
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_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1162
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_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0598
_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^)+(0.1211P)^2^+0.7072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                975
_reflns_number_total             1162
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6569.cif
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_cod_database_code               2233464
_cod_database_fobs_code          2233464