<i>p</i>-Tolyl 2-<i>O</i>-benzoyl-3-<i>O</i>-benzyl-4,6-<i>O</i>-benzylidene-1-thio-α-<small>L</small>-idopyranoside
Gainsford, Graeme J.; Tyler, Peter C.; Zubkova, Olga V.; Acta Crystallographica Section E 66 (2010) o1598–o1599; doi:10.1107/S1600536810020970

data_2226447
_publ_section_title
;
 <i>p</i>-Tolyl
 2-<i>O</i>-benzoyl-3-<i>O</i>-benzyl-4,6-<i>O</i>-benzylidene-1-thio-\a-<small>L</small>-idopyranoside
;
_journal_coeditor_code           GK2277
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1598
_journal_page_last               o1599
_journal_paper_doi               10.1107/S1600536810020970
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C34 H32 O6 S'
_chemical_formula_moiety         'C34 H32 O6 S'
_chemical_formula_sum            'C34 H32 O6 S'
_chemical_formula_weight         568.66
_chemical_name_systematic
;
<i>p</i>-Tolyl 2-<i>O</i>-benzoyl-3-<i>O</i>-benzyl-
4,6-<i>O</i>-benzylidene-1-thio-\a-L-idopyranoside
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.296(4)
_cell_length_b                   8.2060(16)
_cell_length_c                   19.045(4)
_cell_measurement_reflns_used    1721
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.9
_cell_measurement_theta_min      6.5
_cell_volume                     2957.5(11)
_computing_cell_refinement       'FSProcess (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess (Rigaku, 1998'
_computing_molecular_graphics
;
ORTEP in WinGX (Farrugia, 1999) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type
;
Rigaku Spider
;
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator
;
Rigaku VariMax-HF Confocal Optical System
;
_diffrn_radiation_source
;
 Rigaku MM007 rotating anode
;
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10947
_diffrn_reflns_theta_full        72.19
_diffrn_reflns_theta_max         72.19
_diffrn_reflns_theta_min         6.51
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.311
_refine_ls_abs_structure_details 'Flack (1983), 1939 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4882
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0855P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.2013
_reflns_number_gt                2352
_reflns_number_total             4882
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2277.cif
_cod_data_source_block           I
_cod_original_cell_volume        2957.5(10)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2226447
_cod_database_fobs_code          2226447