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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/08/2000853.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_2000853
loop_
_publ_author_name
'Fabrizi, G.'
'Fedeli, W.'
'Lamba, D.'
_publ_section_title
;
 Structure of
 2-(fluoromethyl)-2-[(p-tolylsulfinyl)methyl]oxirane
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1131
_journal_page_last               1133
_journal_paper_doi               10.1107/S0108270191013574
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C11 H13 F O2 S'
_chemical_formula_weight         228.28
_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                   4.7620(10)
_cell_length_b                   11.196(4)
_cell_length_c                   21.421(7)
_cell_volume                     1142.1(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    2.43
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             480
_cod_data_source_file            ge0292.cif
_cod_data_source_block           ge0292a
_cod_original_formula_sum        'C11 H13 F1 O2 S1'
_cod_database_code               2000853
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) -.0061(4) -.3487(2) -.27600(10) .0630(10)
F(1) -.3450(15) -.4742(5) -.4455(3) .118(3)
O(1) -.2139(11) -.2144(5) -.4393(2) .066(2)
O(2) .0820(15) -.4737(5) -.2871(3) .093(2)
C(2) -.1183(16) -.3113(5) -.3995(3) .055(2)
C(3) .0655(16) -.2116(7) -.4142(3) .073(3)
C(20) -.082(2) -.4252(7) -.4324(4) .079(3)
C(21) -.2607(14) -.3142(6) -.3355(3) .058(2)
C(22) -.2477(14) -.3483(5) -.2119(3) .054(2)
C(23) -.3493(18) -.4531(6) -.1895(3) .066(3)
C(24) -.5379(18) -.4492(7) -.1385(3) .072(3)
C(25) -.6131(16) -.3446(7) -.1121(3) .064(2)
C(26) -.511(2) -.2393(6) -.1356(3) .073(3)
C(27) -.3224(17) -.2396(6) -.1852(3) .064(2)
C(30) -.814(2) -.3427(8) -.0570(4) .095(3)
H(3A) .1019 -.1562 -.3810 .080
H(3B) .2195 -.2241 -.4424 .080
H(20A) .0176 -.4124 -.4708 .080
H(20B) .0246 -.4797 -.4072 .080
H(21A) -.3428 -.2376 -.3270 .080
H(21B) -.4076 -.3729 -.3353 .080
H(23A) -.2920 -.5274 -.2080 .080
H(24A) -.6170 -.5219 -.1226 .080
H(26A) -.5718 -.1646 -.1183 .080
H(27A) -.2410 -.1667 -.2003 .080
H(30A) -.8651 -.4232 -.0466 .080
H(30B) -.7212 -.3064 -.0220 .080
H(30C) -.9794 -.2979 -.0672 .080
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) O(2) 1.481(6)
S(1) C(22) 1.791(6)
O(1) C(2) 1.453(8)
C(2) C(3) 1.453(10)
C(2) C(21) 1.531(9)
C(22) C(27) 1.391(9)
C(24) C(25) 1.349(11)
C(25) C(30) 1.519(11)
S(1) C(21) 1.801(7)
F(1) C(20) 1.396(12)
O(1) C(3) 1.435(9)
C(2) C(20) 1.467(10)
C(22) C(23) 1.356(9)
C(23) C(24) 1.415(11)
C(25) C(26) 1.371(11)
C(26) C(27) 1.390(11)
