Methyl 4-<i>O</i>-β-<small>L</small>-fucopyranosyl α-<small>D</small>-glucopyranoside hemihydrate
Eriksson, Lars; Stenutz, Roland; Widmalm, Göran; Acta Crystallographica Section C 56 (2000) 702–704; doi:10.1107/S0108270100003589

data_2011022
_publ_section_title
;
 Methyl 4-<i>O</i>-\b-<small>L</small>-fucopyranosyl
 \a-<small>D</small>-glucopyranoside hemihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              702
_journal_page_last               704
_journal_paper_doi               10.1107/S0108270100003589
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H24 O10 , 0.5H2 O'
_chemical_formula_sum            'C13 H25 O10.5'
_chemical_formula_weight         349.33
_chemical_name_systematic
;
Methyl 4-O-\b-L-fucopyranosyl \a-D-glucopyranoside hemihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.36(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.343(9)
_cell_length_b                   4.7027(9)
_cell_length_c                   14.935(6)
_cell_measurement_reflns_used    1078
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.7
_cell_volume                     1588.3(10)
_computing_cell_refinement       'CELL (Stoe, 1997)'
_computing_data_collection       'EXPOSE (Stoe, 1997)'
_computing_data_reduction        'INTEGRATE (Stoe, 1997)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PLATON98 (Spek, 1998)'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.0
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Stoe IPDS area detector'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .054
_diffrn_reflns_av_sigmaI/netI    .045
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6288
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    .128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .170
_refine_diff_density_min         -.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         1751
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          .051
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0521P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .090
_reflns_number_gt                1358
_reflns_number_total             1751
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1102.cif
_cod_data_source_block           I
_cod_original_cell_volume        1588.2(9)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C13 H25 O10.50'
_cod_database_code               2011022
_cod_database_fobs_code          2011022