Methyl 4-<i>O</i>-β-<small>D</small>-galactopyranosyl α-<small>D</small>-glucopyranoside (methyl α-lactoside)
Pan, Qingfeng; Noll, Bruce C.; Serianni, Anthony S.; Acta Crystallographica Section C 61 (2005) o674–o677; doi:10.1107/S0108270105033706

data_2015135
_publ_section_title
;
 Methyl 4-<i>O</i>-\b-<small>D</small>-galactopyranosyl
 \a-<small>D</small>-glucopyranoside (methyl \a-lactoside)
;
_journal_coeditor_code           FG1865
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o674
_journal_page_last               o677
_journal_paper_doi               10.1107/S0108270105033706
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C13 H24 O11'
_chemical_formula_moiety         'C13 H24 O11'
_chemical_formula_sum            'C13 H24 O11'
_chemical_formula_weight         356.32
_chemical_name_common            'methyl \a-lactoside'
_chemical_name_systematic
;
methyl 4-O-\b-D-galactopyranosyl-\a-D-glucopyranoside
;
_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'
_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                 96.5502(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6984(3)
_cell_length_b                   5.00610(10)
_cell_length_c                   21.1204(5)
_cell_measurement_reflns_used    8868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.485
_cell_measurement_theta_min      2.790
_cell_volume                     1543.93(6)
_computing_cell_refinement       'APEX2 and SAINT (Bruker--Nonius, 2004)'
_computing_data_collection       'APEX2 (Bruker--Nonius, 2004)'
_computing_data_reduction        'SAINT and XPREP (Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material
'XCIF (Sheldrick, 2001) and enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11448
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.238
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2845
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.4616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                2758
_reflns_number_total             2845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1865.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2015135
_cod_database_fobs_code          2015135