Crystal Structure of β-D-Fructofuranosyl-[2↔1]-6-amido-6-deoxy-α-D-glucopyranoside
FUJIMOTO, Takashi; NISHIO, Toshiyuku; HOSAKA, Hiroki; MIZOGUCHI, Saori; TASHIRO, Mitsuru; X-ray Structure Analysis Online 33 (2017) 63–; doi:10.2116/xraystruct.33.63

data_1551582
_publ_section_title
;
 Crystal Structure of
 \b-D-Fructofuranosyl-[2&#x2194;1]-6-amido-6-deoxy-\a-D-glucopyranoside
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              63
_journal_paper_doi               10.2116/xraystruct.33.63
_journal_volume                  33
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C12 H25 N O13'
_chemical_formula_sum            'C12 H25 N O13'
_chemical_formula_weight         391.33
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.467(6)
_cell_angle_beta                 73.033(5)
_cell_angle_gamma                67.106(5)
_cell_formula_units_Z            1
_cell_length_a                   6.9140(5)
_cell_length_b                   7.7202(5)
_cell_length_c                   8.7383(7)
_cell_measurement_reflns_used    4922
_cell_measurement_temperature    138
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      3.30
_cell_volume                     409.71(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      138
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0089
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4916
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.298
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             208.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.482
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1393 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3753
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0016Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                3716
_reflns_number_total             3753
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            33_63_1.txt
_cod_data_source_block           sample5-Re
_cod_database_code               1551582