5-Phenyl-1,3,4-dioxazol-2-yl 2,3,4,6-tetra-O-acetyl-1-thio-D-glucopyranoside
Zao-Zao Qiu; Peng-Fei Xu; Acta Crystallographica, Section E 60 (2004) o1364–o1365; doi:10.1107/S1600536804014734

data_2204034
_publ_section_title
;
5-Phenyl-1,3,4-dioxazol-2-yl 2,3,4,6-tetra-O-acetyl-1-thio-D-glucopyranoside
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1364
_journal_page_last               o1365
_journal_paper_doi               10.1107/S1600536804014734
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C22 H24 N2 O10 S'
_chemical_formula_moiety         'C22 H24 N2 O10 S'
_chemical_formula_sum            'C22 H24 N2 O10 S'
_chemical_formula_weight         508.50
_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'
_cell_angle_alpha                90
_cell_angle_beta                 92.42(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.50(2)
_cell_length_b                   7.350(10)
_cell_length_c                   14.30(2)
_cell_measurement_reflns_used    3903
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1208(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular
Structure Corporation, 1991)
;
_computing_data_reduction
'teXsan (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement
'teXsan (Molecular Structure Corporation, 1999)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9906
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9357
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.028(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4971
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.0032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                4441
_reflns_number_total             4988
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hg6044.cif
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2204034