Methyl (2'<i>S</i>,3'<i>S</i>)-3,4-<i>O</i>-(2',3'-dimethoxybutane-2',3'-diyl)-α-<small>L</small>-rhamnopyranoside: a glycosyl acceptor
Tsai, Yow-Fu; Yang, Jen-Ta; Chen, Jhy-Der; Lin, Chia-Her; Acta Crystallographica Section E 64 (2008) o897–; doi:10.1107/S1600536808008222

data_2218054
_publ_section_title
;Methyl
 (2'<i>S</i>,3'<i>S</i>)-3,4-<i>O</i>-(2',3'-dimethoxybutane-2',3'-diyl)-\a-<small>L</small>-rhamnopyranoside:
 a glycosyl acceptor
;
_journal_coeditor_code           BT2683
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o897
_journal_paper_doi               10.1107/S1600536808008222
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H24 O7'
_chemical_formula_moiety         'C13 H24 O7'
_chemical_formula_sum            'C13 H24 O7'
_chemical_formula_weight         292.32
_chemical_name_systematic
;Methyl
 (2'S,3'S)-3,4-O-(2',3'-dimethoxybutane-2',3'-diyl)-\a-L-rhamnopyranoside
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8743(14)
_cell_length_b                   13.1182(12)
_cell_length_c                   18.208(3)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      5.05
_cell_volume                     3075.1(7)
_computing_cell_refinement       'XSCANS (Siemens, 1995)'
_computing_data_collection       'XSCANS (Siemens, 1995)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3842
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9329
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.170
_refine_ls_extinction_coef       0.0063(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.7995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                2630
_reflns_number_total             3032
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            bt2683.cif
_cod_data_source_block           I
_cod_original_cell_volume        3075.0(7)
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_database_code               2218054
_cod_database_fobs_code          2218054