Culver, Shawn; Rhoad, Jonathan S.; IUCrData 10 (2025) x250016–; doi:10.1107/S2414314625000161

data_1573684
_journal_coeditor_code           HB4504
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x250016
_journal_paper_doi               10.1107/S2414314625000161
_journal_volume                  10
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C13 H18 O9'
_chemical_formula_moiety         'C13 H18 O9'
_chemical_formula_sum            'C13 H18 O9'
_chemical_formula_weight         318.27
_chemical_name_systematic
;
Acetyl \a-<i>D</i>-2,3,4-triacetyllyxopyranoside
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 109.7341(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1174(3)
_cell_length_b                   9.5597(4)
_cell_length_c                   10.2580(4)
_cell_measurement_reflns_used    5073
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      69.98
_cell_measurement_theta_min      6.52
_cell_volume                     749.27(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick 2008)
;
_computing_structure_refinement
;
<i>SHELXL2019/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5524
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         70.081
_diffrn_reflns_theta_min         6.516
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.245
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 630 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.08(7)
_refine_ls_extinction_coef       0.028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2019/1</i> (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2107
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.0979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                2081
_reflns_number_total             2107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4504.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1573684
_shelx_estimated_absorpt_t_min   0.818
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              81023
_shelx_res_checksum              20253