(3<i>S</i>,3a<i>R</i>,4<i>R</i>,7<i>S</i>,7a<i>S</i>,S<i>S</i>)-3-Ethoxy-3a,4,7,7a-tetrahydro-4,7-methano-7a-<i>p</i>-tolysulfinyl-1(3<i>H</i>)-isobenzofuranone
Soriano-Garcia, M.; Rodriguez-Romero, A.; Villena, R.; Yuste, F.; Acta Crystallographica Section C 50 (1994) 2093–2094; doi:10.1107/S0108270194004762

data_2010251
_publ_section_title
(3<i>S</i>,3a<i>R</i>,4<i>R</i>,7<i>S</i>,7a<i>S</i>,S<i>S</i>)-3-Ethoxy-3a,4,7,7a-tetrahydro-4,7-methano-7a-<i>p</i>-tolysulfinyl-1(3<i>H</i>)-isobenzofuranone
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2093
_journal_page_last               2094
_journal_paper_doi               10.1107/S0108270194004762
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H20 O4 S'
_chemical_formula_weight         332.41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.829(3)
_cell_length_b                   11.632(4)
_cell_length_c                   14.482(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      38
_cell_measurement_theta_min      12
_cell_volume                     1655.7(8)
_diffrn_measurement_device       'Nicolet P3/F'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1296
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        >3
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       5.5E-6(10)
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   2.49
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1168
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.054
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0031(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          1168
_reflns_number_total             1244
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            bk1020.cif
_cod_data_source_block           bk1020a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.0031(F~o~)^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~o~)+0.0031(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1656.0(10)
_cod_database_code               2010251