#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200339.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200339
loop_
_publ_author_name
'Chan-Yu-King, Roch'
'Hou, Yuqing'
'Sandrock, Paul'
'Meyers, Cal Y.'
'Robinson, Paul D.'
_publ_section_title
;
2-Bromo-2-propyl mesityl sulfone
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o449
_journal_page_last               o450
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C12 H17 Br1 O2 S1'
_chemical_formula_moiety         'C12 H17 Br1 O2 S1'
_chemical_formula_sum            'C12 H17 Br O2 S'
_chemical_formula_weight         305.23
_chemical_melting_point          361.5(5)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.813(18)
_cell_angle_beta                 92.841(17)
_cell_angle_gamma                65.794(12)
_cell_formula_units_Z            2
_cell_length_a                   9.2865(16)
_cell_length_b                   9.6572(18)
_cell_length_c                   8.2077(18)
_cell_measurement_temperature    296
_cell_volume                     663.4(2)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.528
_[local]_cod_chemical_formula_sum_orig 'C12 H17 Br1 O2 S1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '361-362' was changed to '361.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2200339
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Br1 .6179(4) .2887(4) .4156(4) .1018(16) Uani d PD .327(3) A 1 Br
Br2 .4640(3) .0775(2) .3236(3) .0839(8) Uani d PD .551(4) A 1 Br
Br3 .6237(13) .1585(15) .0515(10) .114(6) Uani d PD .105(4) A 1 Br
S1 .31680(16) .40056(16) .23108(18) .0505(5) Uani d . 1 . . S
O1 .2389(5) .4457(5) .3891(5) .0666(12) Uani d . 1 . . O
O2 .3596(5) .5100(5) .1681(6) .0710(12) Uani d . 1 . . O
C1 .2039(6) .3339(6) .0815(6) .0428(12) Uani d . 1 . . C
C2 .0953(6) .2811(6) .1351(6) .0477(13) Uani d . 1 . . C
C3 .0171(7) .2220(6) .0138(8) .0579(16) Uani d . 1 . . C
C4 .0376(7) .2175(6) -.1522(7) .0577(16) Uani d . 1 . . C
C5 .1378(7) .2761(7) -.1987(7) .0601(16) Uani d . 1 . . C
C6 .2217(6) .3360(6) -.0862(7) .0507(14) Uani d . 1 . . C
C7 .3229(8) .4008(9) -.1608(8) .076(2) Uani d . 1 . . C
C8 .0502(8) .2852(9) .3114(7) .0734(19) Uani d . 1 . . C
C9 -.0490(9) .1501(8) -.2793(9) .086(2) Uani d . 1 . . C
C10 .4941(5) .2393(4) .2452(4) .0665(17) Uani d D 1 . . C
C11 .5961(17) .2888(16) .3755(11) .060(4) Uiso d PD .655(10) A 2 C
C12 .473(3) .1026(15) .299(2) .048(7) Uiso d PD .437(11) A 2 C
C13 .6035(10) .1677(9) .0923(8) .045(2) Uiso d PD .910(11) A 2 C
H3 -.0522 .1838 .0465 .070 Uiso calc R 1 . . H
H5 .1504 .2758 -.3104 .072 Uiso calc R 1 . . H
H7a .3102 .3917 -.2782 .115 Uiso calc R 1 . . H
H7b .4317 .3447 -.1358 .115 Uiso calc R 1 . . H
H7c .2907 .5070 -.1156 .115 Uiso calc R 1 . . H
H8a .0034 .3897 .3644 .110 Uiso calc R 1 . . H
H8b .1428 .2288 .3698 .110 Uiso calc R 1 . . H
H8c -.0243 .2396 .3115 .110 Uiso calc R 1 . . H
H9a -.0883 .2147 -.3636 .129 Uiso calc R 1 . . H
H9b -.1358 .1436 -.2269 .129 Uiso calc R 1 . . H
H9c .0221 .0494 -.3278 .129 Uiso calc R 1 . . H
H11a .5381 .3306 .4778 .090 Uiso calc PR .655(10) A 2 H
H11b .6223 .3652 .3383 .090 Uiso calc PR .655(10) A 2 H
H11c .6912 .2013 .3914 .090 Uiso calc PR .655(10) A 2 H
H12a .4140 .0664 .2180 .071 Uiso calc PR .437(11) A 2 H
H12b .4180 .1347 .4033 .071 Uiso calc PR .437(11) A 2 H
H12c .5752 .0214 .3101 .071 Uiso calc PR .437(11) A 2 H
H13a .5474 .1371 .0027 .067 Uiso calc PR .910(11) A 2 H
H13b .6939 .0796 .1173 .067 Uiso calc PR .910(11) A 2 H
H13c .6374 .2418 .0617 .067 Uiso calc PR .910(11) A 2 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br1 .0659(18) .124(3) .085(2) -.0254(15) -.0363(16) -.0228(16)
Br2 .0893(13) .0624(10) .0941(13) -.0200(9) -.0128(9) .0297(9)
Br3 .075(7) .158(10) .071(7) -.019(6) .018(5) -.017(6)
S1 .0408(8) .0494(9) .0530(9) -.0145(6) -.0024(6) -.0042(6)
O1 .058(2) .078(3) .050(2) -.022(2) .005(2) -.017(2)
O2 .065(3) .057(2) .097(3) -.033(2) -.006(2) .009(2)
C1 .037(3) .043(3) .043(3) -.011(2) -.004(2) .005(2)
C2 .043(3) .056(3) .043(3) -.019(3) -.002(2) .007(2)
C3 .048(3) .060(4) .071(4) -.027(3) -.006(3) .010(3)
C4 .051(3) .048(3) .057(4) -.008(3) -.011(3) -.004(3)
C5 .061(4) .066(4) .038(3) -.012(3) -.004(3) .004(3)
C6 .042(3) .055(3) .048(3) -.010(3) .004(2) .013(3)
C7 .076(5) .100(5) .064(4) -.041(4) .001(3) .027(4)
C8 .074(4) .106(5) .053(4) -.049(4) .008(3) .008(4)
C9 .088(5) .071(5) .080(5) -.025(4) -.030(4) -.011(4)
C10 .053(4) .072(4) .060(4) -.014(3) -.002(3) -.001(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C10 . 1.895(2) yes
Br2 C10 . 1.903(2) yes
Br3 C10 . 1.904(2) yes
C11 C10 . 1.543(2) yes
C12 C10 . 1.541(2) yes
C13 C10 . 1.539(2) yes
S1 O1 . 1.434(4) no
S1 O2 . 1.440(4) no
S1 C10 . 1.756(5) yes
S1 C1 . 1.790(5) no
C1 C6 . 1.399(7) no
C1 C2 . 1.416(7) no
C2 C3 . 1.391(7) no
C3 C4 . 1.377(8) no
C4 C5 . 1.365(8) no
C5 C6 . 1.389(8) no
C2 C8 . 1.516(8) no
C4 C9 . 1.516(8) no
C6 C7 . 1.518(8) no
C5 H5 . .9300 no
C3 H3 . .9300 no
C11 H11a . .9600 no
C11 H11b . .9600 no
C11 H11c . .9600 no
C12 H12a . .9600 no
C12 H12b . .9600 no
C12 H12c . .9600 no
C13 H13a . .9600 no
C13 H13b . .9600 no
C13 H13c . .9600 no
C7 H7a . .9600 no
C7 H7b . .9600 no
C7 H7c . .9600 no
C8 H8a . .9600 no
C8 H8b . .9600 no
C8 H8c . .9600 no
C9 H9a . .9600 no
C9 H9b . .9600 no
C9 H9c . .9600 no