<i>S</i>-Phenyl 4,6-<i>O</i>-benzylidene-2,3-<i>O</i>-carbonyl-1-thia-α-<small>D</small>-mannopyranoside
Manabe, Shino; Ishii, Kazuyuki; Hashizume, Daisuke; Ito, Yukishige; Acta Crystallographica Section E 63 (2007) o3028–o3028; doi:10.1107/S1600536807022210

data_2213856
_publ_section_title
;<i>S</i>-Phenyl
 4,6-<i>O</i>-benzylidene-2,3-<i>O</i>-carbonyl-1-thia-\a-<small>D</small>-mannopyranoside
;
_journal_coeditor_code           IS2162
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3028
_journal_page_last               o3028
_journal_paper_doi               10.1107/S1600536807022210
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H18 O6 S'
_chemical_formula_moiety         'C20 H18 O6 S'
_chemical_formula_sum            'C20 H18 O6 S'
_chemical_formula_weight         386.40
_chemical_name_systematic
;
S-Phenyl 4,6-O-benzylidene-2,3-O-carbonyl-1-thia-\a-D-mannopyranoside
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 108.143(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5672(9)
_cell_length_b                   5.7425(4)
_cell_length_c                   14.6172(10)
_cell_measurement_reflns_used    11035
_cell_measurement_temperature    200
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      3.54
_cell_volume                     922.67(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11024
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9276
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.317
_refine_ls_abs_structure_details 'Flack (1983), 1790 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4729
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.1924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                3073
_reflns_number_total             4729
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2162.cif
_cod_data_source_block           I
_cod_original_cell_volume        922.68(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2213856
_cod_database_fobs_code          2213856