Phenyl 4,6-di-<i>O</i>-acetyl-2,3-dideoxy-1-thio-α-<small>D</small>-<i>erythro</i>-hex-2-enopyranoside
Kinfe, Henok H.; Mebrahtu, Fanuel M.; Muller, Alfred; Acta Crystallographica Section E 67 (2011) o2840–o2841; doi:10.1107/S1600536811040165

data_2232237
_publ_section_title
;
 Phenyl
 4,6-di-<i>O</i>-acetyl-2,3-dideoxy-1-thio-\a-<small>D</small>-<i>erythro</i>-hex-2-enopyranoside
;
_journal_coeditor_code           FJ2451
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2840
_journal_page_last               o2841
_journal_paper_doi               10.1107/S1600536811040165
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H18 O5 S'
_chemical_formula_moiety         'C16 H18 O5 S'
_chemical_formula_sum            'C16 H18 O5 S'
_chemical_formula_weight         322.36
_chemical_name_systematic
;
Phenyl 4,6-di-<i>O</i>-acetyl-2,3-dideoxy-1-thio-\a-D-<i>erythro</i>-hex-2-\
enopyranoside
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.291(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2330(4)
_cell_length_b                   13.4700(10)
_cell_length_c                   11.1760(9)
_cell_measurement_reflns_used    7987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      3.02
_cell_volume                     781.41(10)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII DUO 4K KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10609
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_correction_T_min  0.9104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.196
_refine_ls_abs_structure_details 'Flack (1983), 1824 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3839
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.0965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                3771
_reflns_number_total             3839
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2451.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2232237
_cod_database_fobs_code          2232237