Methyl β-allolactoside [methyl β-<small>D</small>-galactopyranosyl-(1→ 6)-β-<small>D</small>-glucopyranoside] monohydrate
Klepach, Thomas E.; Reed, Meredith; Noll, Bruce C.; Oliver, Allen G.; Serianni, Anthony S.; Acta Crystallographica Section C 65 (2009) o601–o606; doi:10.1107/S0108270109042310

data_2017451
_publ_section_title
;
 Methyl \b-allolactoside [methyl
 \b-<small>D</small>-galactopyranosyl-(1\\rightarrow
 6)-\b-<small>D</small>-glucopyranoside] monohydrate
;
_journal_coeditor_code           MX3023
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o601
_journal_page_last               o606
_journal_paper_doi               10.1107/S0108270109042310
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H24 O11, H2 O'
_chemical_formula_moiety         'C13 H24 O11, H2 O'
_chemical_formula_sum            'C13 H26 O12'
_chemical_formula_weight         374.34
_chemical_name_common            'Methyl \b-allolactoside monohydrate'
_chemical_name_systematic
;
Methyl \b-allolactoside monohydrate
;
_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'
_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                 100.15(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.528(2)
_cell_length_b                   8.744(4)
_cell_length_c                   12.695(11)
_cell_measurement_reflns_used    2490
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      3.00
_cell_volume                     822.6(8)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction
'SAINT (Bruker, 2007) and XPREP (Sheldrick, 2008)'
_computing_molecular_graphics
;
XP (Sheldrick, 2008), POV-RAY (Cason, 2003) and DIAMOND
(Brandenburg, 2009)
;
_computing_publication_material
'XCIF (Sheldrick, 2008), enCIFer (CCDC, 2005), publCIF (Westrip, 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker d8 APEXII CCD diffractometer'
_diffrn_measurement_method       'combination of \w and \f-scans'
_diffrn_radiation_monochromator  'Si<111> channel cut crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10449
_diffrn_reflns_theta_full        31.37
_diffrn_reflns_theta_max         31.37
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.9840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2192
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                1920
_reflns_number_total             2192
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mx3023.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2017451
_cod_database_fobs_code          2017451