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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/08/2000876.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_2000876
loop_
_publ_author_name
'Kirby, A. J.'
'Parker, J. K.'
'Raithby, P. R.'
_publ_section_title
;
 Bond length and reactivity. Structure of 2-phenylethyl
 p-toluenesulfonate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              832
_journal_page_last               834
_journal_paper_doi               10.1107/S0108270191012167
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C15 H16 O3 S'
_chemical_formula_weight         276.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.440(10)
_cell_angle_beta                 89.810(10)
_cell_angle_gamma                105.510(10)
_cell_formula_units_Z            4
_cell_length_a                   7.3530(10)
_cell_length_b                   8.1360(10)
_cell_length_c                   24.307(4)
_cell_volume                     1396.8(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.02
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             584
_cod_data_source_file            ha0051.cif
_cod_data_source_block           ha0051a
_cod_original_formula_sum        'C15 H16 O3 S1'
_cod_database_code               2000876
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .55100(10) .36260(10) .38820(10) .0500(10)
O(1) .4332(3) .3520(3) .33370(10) .0580(10)
O(2) .5401(3) .5063(3) .42310(10) .0690(10)
O(3) .7298(3) .3505(3) .36820(10) .0690(10)
C(1) .2473(5) .3821(4) .33850(10) .0660(10)
C(2) .1198(4) .2710(4) .29360(10) .0640(10)
C(3) .0641(4) .0847(4) .30220(10) .0500(10)
C(4) -.0536(4) .0217(4) .34470(10) .0580(10)
C(5) -.1114(4) -.1515(4) .35170(10) .0640(10)
C(6) -.0509(4) -.2645(4) .31620(10) .0640(10)
C(7) .0656(5) -.2052(4) .27470(10) .0680(10)
C(8) .1239(4) -.0331(4) .26710(10) .0600(10)
C(9) .4360(4) .1733(3) .41800(10) .0450(10)
C(10) .3451(4) .1801(4) .46730(10) .0550(10)
C(11) .2507(4) .0266(4) .48820(10) .0610(10)
C(12) .2491(4) -.1295(4) .46120(10) .0570(10)
C(13) .3438(4) -.1313(4) .41270(10) .0600(10)
C(14) .4391(4) .0208(3) .39010(10) .0530(10)
C(15) .1411(6) -.2959(5) .4833(2) .085(2)
S(2) 1.05490(10) .41610(10) .11470(10) .0530(10)
O(4) .9376(3) .4317(2) .16750(10) .0560(10)
O(5) 1.0420(3) .5430(3) .07920(10) .0700(10)
O(6) 1.2334(3) .4142(3) .13630(10) .0770(10)
C(16) .7522(4) .4624(4) .16100(10) .0600(10)
C(17) .6228(4) .3695(4) .20410(10) .0590(10)
C(18) .5738(4) .1788(3) .19510(10) .0480(10)
C(19) .4620(4) .0914(4) .15040(10) .0530(10)
C(20) .4126(4) -.0840(4) .14290(10) .0600(10)
C(21) .4788(4) -.1783(4) .18010(10) .0630(10)
C(22) .5896(4) -.0943(4) .22390(10) .0620(10)
C(23) .6367(4) .0819(4) .23150(10) .0580(10)
C(24) .9424(4) .2142(3) .08350(10) .0460(10)
C(25) .8453(4) .1955(4) .03430(10) .0560(10)
C(26) .7523(4) .0321(4) .01260(10) .0600(10)
C(27) .7581(4) -.1114(4) .03830(10) .0550(10)
C(28) .8608(4) -.0883(3) .08720(10) .0580(10)
C(29) .9522(4) .0716(3) .11030(10) .0530(10)
C(30) .6537(5) -.2871(4) .0153(2) .084(2)
H(1A) .1968 .3531 .3740 ?
H(1B) .2566 .5004 .3343 ?
H(2A) .1842 .2859 .2592 ?
H(2B) .0074 .3087 .2917 ?
H(4) -.0960 .1000 .3699 ?
H(5) -.1935 -.1926 .3813 ?
H(6) -.0911 -.3849 .3207 ?
H(7) .1083 -.2847 .2502 ?
H(8) .2064 .0059 .2374 ?
H(10) .3469 .2878 .4867 ?
H(11) .1851 .0292 .5223 ?
H(13) .3449 -.2390 .3938 ?
H(14) .5048 .0183 .3560 ?
H(15A) .0902 -.2664 .5179 ?
H(15B) .2184 -.3715 .4889 ?
H(15C) .0400 -.3520 .4579 ?
H(16A) .7632 .5829 .1661 ?
H(16B) .7019 .4197 .1247 ?
H(17A) .5082 .4042 .2037 ?
H(17B) .6840 .4026 .2396 ?
H(19) .4184 .1554 .1242 ?
H(20) .3330 -.1417 .1122 ?
H(21) .4466 -.3009 .1749 ?
H(22) .6352 -.1583 .2496 ?
H(23) .7144 .1386 .2626 ?
H(25) .8419 .2937 .0152 ?
H(26) .6817 .0187 -.0213 ?
H(28) .8684 -.1869 .1054 ?
H(29) 1.0217 .0849 .1444 ?
H(30A) .6118 -.2896 -.0222 ?
H(30B) .5467 -.3238 .0383 ?
H(30C) .7335 -.3624 .0173 ?
