<i>S</i>-Methyl (2<i>R</i>,6<i>S</i>,8<i>S</i>)-2,6-Dimethoxy-4-methyl-3,5-dioxatricyclo[5.2.1.0^4,9^]decane-8-thioate
Lin, Chu-Chung; Lin, Chu-Cheng; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 2143–2145; doi:10.1107/S0108270195005622

data_2003980
_publ_section_title
;<i>S</i>-Methyl
 (2<i>R</i>,6<i>S</i>,8<i>S</i>)-2,6-Dimethoxy-4-methyl-3,5-dioxatricyclo[5.2.1.0^4,9^]decane-8-thioate
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   10
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              2143
_journal_page_last               2145
_journal_paper_doi               10.1107/S0108270195005622
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H20 O5 S'
_chemical_formula_weight         288.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 113.44(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.630(2)
_cell_length_b                   7.722(2)
_cell_length_c                   12.986(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      7.5
_cell_volume                     1438.0(5)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .012
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -018
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -09
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2867
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .238
_exptl_absorpt_correction_T_max  .8843
_exptl_absorpt_correction_T_min  .8096
_exptl_absorpt_correction_type
'empirical (SHELXTL-Plus XEMP; Sheldrick, 1991)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       cubic
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         .69
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.69
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1997
_refine_ls_R_factor_obs          .0556
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0020F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0918
_reflns_number_observed          1997
_reflns_number_total             2531
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            as1180.cif
_cod_data_source_block           as1180a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0020F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0020F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1437.9(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H20 O5 S1'
_cod_database_code               2003980