#------------------------------------------------------------------------------
#$Date: 2025-08-19 09:12:48 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/02/2010251.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010251
loop_
_publ_author_name
'Soriano-Garcia, M.'
'Rodriguez-Romero, A.'
'Villena, R.'
'Yuste, F.'
_publ_section_title
(3S,3aR,4R,7S,7aS,SS)-3-Ethoxy-3a,4,7,7a-tetrahydro-4,7-methano-7a-p-tolysulfinyl-1(3H)-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       2θ/θ
_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/[σ²(Fₒ)+0.0031(Fₒ)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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S(1) .16120(10) .11332(8) .80347(6)
O(1) .3592(3) .1569(3) .6214(2)
O(2) .3478(3) -.0342(2) .6103(2)
O(3) .2117(3) -.1906(2) .6410(2)
O(4) .1975(3) .2365(2) .8150(2)
C(1) .3418(4) .0659(4) .6579(3)
C(3) .3264(4) -.1355(3) .6681(3)
C(3A) .3117(4) -.0894(3) .7666(3)
C(4) .4332(5) -.1149(5) .8338(3)
C(5) .5621(5) -.0822(5) .7857(4)
C(6) .5634(5) .0325(5) .7794(4)
C(7) .4354(4) .0764(4) .8253(3)
C(7A) .3146(4) .0406(3) .7582(3)
C(8) .4152(6) -.0145(5) .9004(3)
C(9) .2239(5) -.2486(5) .5533(4)
C(10) .0937(7) -.2977(8) .5291(5)
C(11) .0460(4) .1051(3) .7081(3)
C(12) -.0344(5) .0100(4) .6959(3)
C(13) -.1371(5) .0106(4) .6304(3)
C(14) -.1616(4) .1083(4) .5780(3)
C(15) -.0780(5) .2032(4) .5904(3)
C(16) .0252(5) .2025(4) .6561(3)
C(17) -.2750(6) .1109(6) .5083(4)
H(3) .413(5) -.182(4) .654(3)
H(3A) .222(5) -.124(4) .789(3)
H(4) .439(6) -.192(5) .862(4)
H(5) .633(6) -.126(5) .762(4)
H(6) .642(6) .066(5) .748(4)
H(7) .422(5) .171(4) .841(3)
H(8A) .315(6) -.004(5) .934(4)
H(8B) .471(6) -.002(5) .948(4)
H(9A) .236(6) -.189(5) .511(4)
H(9B) .298(6) -.305(5) .560(4)
H(10A) .094(8) -.356(6) .486(5)
H(10B) .077(7) -.357(6) .573(5)
H(10C) .040(7) -.224(6) .544(4)
H(12) -.016(5) -.058(4) .729(3)
H(13) -.197(6) -.050(4) .623(3)
H(15) -.093(5) .267(4) .554(3)
H(16) .080(5) .274(4) .662(3)
H(17A) -.350(7) .080(6) .526(4)
H(17B) -.320(7) .192(6) .516(4)
H(17C) -.237(6) .160(5) .456(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(4) S(1) C(7A) 106.5(2) yes
O(4) S(1) C(11) 106.9(2) yes
C(7A) S(1) C(11) 102.6(2) yes
C(1) O(2) C(3) 113.3(3) yes
C(3) O(3) C(9) 114.0(3) yes
O(1) C(1) O(2) 122.0(4) yes
O(1) C(1) C(7A) 128.6(4) yes
O(2) C(1) C(7A) 109.4(3) yes
O(2) C(3) O(3) 109.6(4) yes
O(2) C(3) C(3A) 105.4(3) yes
O(3) C(3) C(3A) 110.9(3) yes
C(3) C(3A) C(4) 116.0(3) yes
C(3) C(3A) C(7A) 105.8(3) yes
C(4) C(3A) C(7A) 102.9(4) yes
C(3A) C(4) C(5) 108.0(4) yes
C(3A) C(4) C(8) 99.1(4) yes
C(5) C(4) C(8) 101.4(4) yes
C(4) C(5) C(6) 107.1(5) yes
C(5) C(6) C(7) 107.4(5) yes
C(6) C(7) C(7A) 105.3(4) yes
C(6) C(7) C(8) 100.8(4) yes
C(7A) C(7) C(8) 99.1(3) yes
S(1) C(7A) C(1) 113.4(3) yes
S(1) C(7A) C(3A) 114.3(3) yes
S(1) C(7A) C(7) 105.8(3) yes
C(1) C(7A) C(3A) 105.9(3) yes
C(1) C(7A) C(7) 114.0(3) yes
C(3A) C(7A) C(7) 103.1(3) yes
C(4) C(8) C(7) 93.7(4) yes
O(3) C(9) C(10) 109.0(4) yes
S(1) C(11) C(12) 120.5(3) yes
S(1) C(11) C(16) 118.2(3) yes
C(12) C(11) C(16) 120.5(4) yes
C(11) C(12) C(13) 120.3(4) yes
C(12) C(13) C(14) 120.4(4) yes
C(13) C(14) C(15) 118.5(4) yes
C(13) C(14) C(17) 120.8(4) yes
C(15) C(14) C(17) 120.7(4) yes
C(14) C(15) C(16) 121.1(4) yes
C(11) C(16) C(15) 119.2(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) O(4) 1.486(3) yes
S(1) C(7A) 1.849(4) yes
S(1) C(11) 1.788(4) yes
O(1) C(1) 1.196(5) yes
O(2) C(1) 1.354(5) yes
O(2) C(3) 1.461(5) yes
O(3) C(3) 1.355(5) yes
O(3) C(9) 1.442(6) yes
C(1) C(7A) 1.506(6) yes
C(3) C(3A) 1.531(6) yes
C(3A) C(4) 1.570(6) yes
C(3A) C(7A) 1.517(6) yes
C(4) C(5) 1.494(8) yes
C(4) C(8) 1.526(7) yes
C(5) C(6) 1.337(7) yes
C(6) C(7) 1.512(7) yes
C(7) C(7A) 1.589(6) yes
C(7) C(8) 1.529(7) yes
C(9) C(10) 1.445(9) yes
C(11) C(12) 1.371(6) yes
C(11) C(16) 1.377(5) yes
C(12) C(13) 1.385(7) yes
C(13) C(14) 1.388(6) yes
C(14) C(15) 1.388(6) yes
C(14) C(17) 1.504(7) yes
C(15) C(16) 1.390(7) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057414
