(+)-3-{(4<i>S</i>,5<i>S</i>)-5-[1,1-Dimethyl-2-(phenylthio)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl}prop-2-yn-1-ol
Hosomi, Hiroyuki; Ohba, Shigeru; Ohmori, Ken; Obitsu, Tetsuo; Ogawa, Yasuyuki; Ishikawa, Yuichi; Yamamura, Shosuke; Nishiyama, Shigeru; Acta Crystallographica Section C 56 (2000) e142–e143; doi:10.1107/S0108270100003371

data_2010862
_publ_section_title
(+)-3-{(4<i>S</i>,5<i>S</i>)-5-[1,1-Dimethyl-2-(phenylthio)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl}prop-2-yn-1-ol
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e142
_journal_page_last               e143
_journal_paper_doi               10.1107/S0108270100003371
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C18 H24 O3 S1'
_chemical_formula_sum            'C18 H24 O3 S'
_chemical_formula_weight         320.45
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.760(2)
_cell_length_b                   32.090(2)
_cell_length_c                   6.269(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    248.0(10)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      29.1
_cell_volume                     1762.3(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2633
_diffrn_reflns_theta_max         75
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  .636
_exptl_absorpt_correction_T_min  .476
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .3
_refine_diff_density_max         .43
_refine_diff_density_min         -.41
_refine_ls_abs_structure_details 'Flack (1983), 163 Friedel pairs'
_refine_ls_abs_structure_Flack   .03(3)
_refine_ls_extinction_coef       .0101(6)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2147
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0524P)^2^+0.8338P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .108
_reflns_number_gt                2055
_reflns_number_total             2147
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0246.cif
_cod_data_source_block           I
_cod_original_cell_volume        1762.3(6)
_cod_original_formula_sum        'C18 H24 O3 S1'
_cod_database_code               2010862
_cod_database_fobs_code          2010862