2-Phenyl-6-(<i>p</i>-tolylsulfanyl)-4,4a,6,7,8,8a-hexahydro-2<i>H</i>-pyrano[3,2-<i>d</i>][1,3]dioxane-7,8-diyl diacetate
Zhou, Feng-Yan; Zhou, Feng-Yan; Zhong, Jian-Hua; Acta Crystallographica, Section E: Structure Reports Online 62 (2006) o266–o267; doi:10.1107/S1600536805039176

data_2207783
_publ_section_title
;2-Phenyl-6-(<i>p</i>-tolylsulfanyl)-4,4a,6,7,8,8a-hexahydro-2<i>H</i>-pyrano[3,2-<i>d</i>][1,3]dioxane-7,8-diyl
 diacetate
;
_journal_coden_ASTM              ACSEBH
_journal_coeditor_code           HG6274
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              o266
_journal_page_last               o267
_journal_paper_doi               10.1107/S1600536805039176
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C24 H26 O7 S'
_chemical_formula_moiety         'C24 H26 O7 S'
_chemical_formula_sum            'C24 H26 O7 S'
_chemical_formula_weight         458.53
_chemical_name_systematic
;
2-Phenyl-6-(p-tolylsulfanyl)-4,4a,6,7,8,8a-hexahydro-2H-
pyrano[3,2-d][1,3]dioxine-7,8-diyl diacetate
;
_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                 90.906(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.6530(7)
_cell_length_b                   8.0292(9)
_cell_length_c                   25.490(3)
_cell_measurement_reflns_used    8131
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.5
_cell_volume                     1156.8(2)
_computing_cell_refinement       'PROCESS-AUTO (V1.06; Rigaku,1998)'
_computing_data_collection       'PROCESS-AUTO (V1.06; Rigaku,1998)'
_computing_data_reduction
'CrystalStructure (Version 3.60; Rigaku/MSC, 2004)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'CrystalStructure (Version 3.60; Rigaku/MSC, 2004) and  PLATON (Spek, 2003)'
_computing_structure_refinement  'CRYSTALS (Watkin  <i>et al.</i>, 1996)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9882
_diffrn_measured_fraction_theta_max 0.9843
_diffrn_measurement_device_type  'Rigaku R-AXISRAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.097
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8608
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.28
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484.00
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.47
_refine_ls_abs_structure_details 'Flack (1983), 1922 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4583
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0006Fo^2^ + 3\s(Fo^2^) + 0.5]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                3140
_reflns_number_total             4688
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            hg6274.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2207783
_cod_database_fobs_code          2207783