Methyl β-lactoside (methyl 4-<i>O</i>-β-<small>D</small>-galactopyranosyl-β-<small>D</small>-glucopyranoside) methanol solvate
Stenutz, Roland; Shang, Maoyu; Serianni, Anthony S.; Acta Crystallographica Section C 55 (1999) 1719–1721; doi:10.1107/S0108270199007994

data_2008994
_publ_section_title
;Methyl \b-lactoside (methyl
 4-<i>O</i>-\b-<small>D</small>-galactopyranosyl-\b-<small>D</small>-glucopyranoside)
 methanol solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1719
_journal_page_last               1721
_journal_paper_doi               10.1107/S0108270199007994
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C13 H24 O11 ,CH4 O'
_chemical_formula_sum            'C14 H28 O12'
_chemical_formula_weight         388.36
_chemical_name_common
;
 Methyl \b-lactoside
;
_chemical_name_systematic
;
 Methyl 4-O-\b-D-galactopyranosyl-\b-D-glucopyranoside
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.6590(10)
_cell_length_b                   25.117(2)
_cell_length_c                   7.7580(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      18
_cell_volume                     874.8(2)
_computing_cell_refinement       CAD4-ARGUS
_computing_data_collection       'CAD4-ARGUS (Enraf-Nonius, 1994)'
_computing_data_reduction
;
Chi90s (Boyle, 1997), Xcad4 (Harms, 1997) and  SHELXTL (Sheldrick, 1994)
;
_computing_molecular_graphics    'ORTEPIII for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3473
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9320
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
empirical (North et al., 1968).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar-shaped
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.236
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(9)
_refine_ls_extinction_coef       none
_refine_ls_goodness_of_fit_all   1.124
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         1584
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_obs      1.128
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_obs          .0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.1945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0791
_refine_ls_wR_factor_obs         .0781
_reflns_number_observed          1541
_reflns_number_total             1584
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1465.cif
_cod_data_source_block           se9802
_cod_original_cell_volume        874.9(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008994
_cod_database_fobs_code          2008994