2,3,4,6-Tetra-O-acetyl-1-[(dimethylcarbamothioyl)sulfanyl]-β-D-galactopyranose
Mohamed-Ezzat, Reham A.; Elgemeie, Galal H.; Jones, Peter G.; IUCrData 10 (2025) x250544–; doi:10.1107/S2414314625005449

data_1574933
_publ_section_title
;
 2,3,4,6-Tetra-O-acetyl-1-[(dimethylcarbamothioyl)sulfanyl]-\b-D-galactopyranose
;
_journal_coeditor_code           BT4175
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x250544
_journal_paper_doi               10.1107/S2414314625005449
_journal_volume                  10
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C17 H25 N O9 S2'
_chemical_formula_moiety         'C17 H25 N O9 S2'
_chemical_formula_sum            'C17 H25 N O9 S2'
_chemical_formula_weight         451.50
_chemical_name_systematic
2,3,4,6-Tetra-<i>O</i>-acetyl-1-[(dimethylcarbamothioyl)sulfanyl]-\b-<i>D</i>-galactopyranose
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.28265(10)
_cell_length_b                   8.64720(15)
_cell_length_c                   34.8789(3)
_cell_measurement_reflns_used    126110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.3090
_cell_measurement_theta_min      2.3130
_cell_volume                     2196.48(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Bruker XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            225004
_diffrn_reflns_theta_full        40.000
_diffrn_reflns_theta_max         41.399
_diffrn_reflns_theta_min         2.336
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.267
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 5769 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.001(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         14433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.1937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                13593
_reflns_number_total             14433
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4175.cif
_cod_data_source_block           I
_cod_database_code               1574933
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.958
_shelx_hkl_checksum              44605
_shelx_res_checksum              26566