Methyl 4-<i>O</i>-β-<small>L</small>-galactopyranosyl-β-<small>D</small>-glucopyranoside (methyl β-<small>L</small>-lactoside)
Pan, Qingfeng; Noll, Bruce C.; Serianni, Anthony S.; Acta Crystallographica Section C 62 (2006) o82–o85; doi:10.1107/S010827010504254X

data_2014368
_publ_section_title
;Methyl
 4-<i>O</i>-\b-<small>L</small>-galactopyranosyl-\b-<small>D</small>-glucopyranoside
 (methyl \b-<small>L</small>-lactoside)
;
_journal_coeditor_code           JZ1778
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o82
_journal_page_last               o85
_journal_paper_doi               10.1107/S010827010504254X
_journal_volume                  62
_journal_year                    2006
_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 \b-L-lactoside'
_chemical_name_systematic
;
Methyl 4-O-\b-L-galactopyranosyl-\b-D-glucopyranoside
;
_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                   4.7087(4)
_cell_length_b                   14.1428(12)
_cell_length_c                   23.2401(19)
_cell_measurement_reflns_used    4991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2989
_cell_measurement_theta_min      2.8806
_cell_volume                     1547.7(2)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material
'XCIF (Sheldrick, 2001) and enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_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 X8-APEX-II CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13853
_diffrn_reflns_theta_full        31.46
_diffrn_reflns_theta_max         31.46
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.212
_refine_ls_abs_structure_details 'Flack (1983), 2143 Friedel pairs'
_refine_ls_abs_structure_Flack   0.5(7)
_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     246
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.1003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                2644
_reflns_number_total             2964
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1778.cif
_cod_data_source_block           II
_cod_database_code               2014368
_cod_database_fobs_code          2014368