#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008399.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_2008399
loop_
_publ_author_name
'Degen, Alexander'
'Bolte, Michael'
_publ_section_title
;
(-)-3-p-Menthyl tosylate
;
_journal_name_full               'acta Crystallographica C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C17 H26 O3 S'
_chemical_formula_weight         310.44
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.842(2)
_cell_length_b                   16.593(5)
_cell_length_c                   17.561(7)
_cell_measurement_temperature    173(2)
_cell_volume                     1702.3(10)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.211
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
S1 0.02796(15) 0.02513(13) 0.03070(15) 0.00455(11) 0.00173(13) -0.00121(12)
O11 0.0488(6) 0.0313(5) 0.0326(5) 0.0042(4) -0.0033(5) -0.0070(4)
O12 0.0308(5) 0.0425(5) 0.0464(6) 0.0102(4) 0.0080(5) 0.0030(5)
O1 0.0229(4) 0.0247(4) 0.0331(5) 0.0003(3) 0.0026(4) 0.0011(3)
C1 0.0217(5) 0.0226(5) 0.0282(6) 0.0011(4) 0.0032(5) 0.0026(5)
C2 0.0309(6) 0.0243(5) 0.0252(6) 0.0007(4) 0.0023(5) 0.0007(5)
C21 0.0434(8) 0.0321(7) 0.0285(7) 0.0055(6) -0.0012(6) -0.0008(5)
C22 0.0616(11) 0.0407(8) 0.0367(8) 0.0055(8) -0.0087(8) -0.0108(6)
C23 0.0653(12) 0.0594(10) 0.0315(8) 0.0012(9) 0.0071(8) 0.0107(7)
C3 0.0379(7) 0.0336(6) 0.0339(7) 0.0107(6) 0.0042(7) -0.0003(5)
C4 0.0361(7) 0.0300(6) 0.0382(7) 0.0068(5) -0.0010(6) 0.0034(5)
C5 0.0275(7) 0.0283(6) 0.0345(7) -0.0017(5) -0.0010(5) 0.0054(5)
C51 0.0450(9) 0.0411(8) 0.0382(8) 0.0048(7) -0.0102(7) 0.0023(6)
C6 0.0313(7) 0.0276(6) 0.0261(6) 0.0015(5) 0.0007(5) 0.0004(5)
C11 0.0269(6) 0.0207(5) 0.0311(6) 0.0021(5) -0.0018(5) 0.0010(4)
C12 0.0294(7) 0.0308(6) 0.0384(7) -0.0037(5) -0.0066(6) -0.0010(5)
C13 0.0410(8) 0.0374(7) 0.0323(7) 0.0000(6) -0.0106(6) -0.0023(5)
C14 0.0433(8) 0.0262(6) 0.0335(7) 0.0063(6) 0.0015(6) 0.0014(5)
C141 0.0646(12) 0.0426(8) 0.0388(9) 0.0072(8) 0.0087(8) 0.0071(7)
C15 0.0285(7) 0.0284(6) 0.0435(8) -0.0019(5) 0.0002(6) 0.0043(5)
C16 0.0275(7) 0.0268(6) 0.0364(7) 0.0000(5) -0.0068(5) 0.0020(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
S1 0.21308(6) 0.089462(18) 0.230240(19) 0.02793(8) Uani d . 1 . S
O11 0.0713(2) 0.05401(6) 0.17293(6) 0.0376(2) Uani d . 1 . O
O12 0.45636(17) 0.08041(6) 0.22619(7) 0.0399(2) Uani d . 1 . O
O1 0.17659(14) 0.18340(5) 0.23247(5) 0.02694(18) Uani d . 1 . O
C1 -0.0594(2) 0.21676(7) 0.22970(7) 0.0242(2) Uani d . 1 . C
H1 -0.1705 0.1768 0.2510 0.029 Uiso calc R 1 . H
C2 -0.0574(2) 0.29299(7) 0.27857(7) 0.0268(3) Uani d . 1 . C
H2 0.0514 0.3315 0.2539 0.032 Uiso calc R 1 . H
C21 0.0271(3) 0.28007(9) 0.36107(8) 0.0346(3) Uani d . 1 . C
H21 0.1632 0.2437 0.3583 0.042 Uiso calc R 1 . H
C22 0.1097(4) 0.36032(10) 0.39459(9) 0.0463(4) Uani d . 1 . C
H22A 0.2216 0.3849 0.3601 0.069 Uiso calc R 1 . H
H22B 0.1812 0.3506 0.4442 0.069 Uiso calc R 1 . H
H22C -0.0210 0.3967 0.4009 0.069 Uiso calc R 1 . H
C23 -0.1473(4) 0.23931(12) 0.41251(10) 0.0521(5) Uani d . 1 . C
H23A -0.0826 0.2330 0.4637 0.078 Uiso calc R 1 . H
H23B -0.1858 0.1862 0.3918 0.078 Uiso calc R 1 . H
H23C -0.2859 0.2725 0.4153 0.078 Uiso calc R 1 . H
C3 -0.2974(3) 0.33104(8) 0.27332(8) 0.0351(3) Uani d . 1 . C
H3A -0.4108 0.2937 0.2959 0.042 Uiso calc R 1 . H
H3B -0.2999 0.3815 0.3033 0.042 Uiso calc R 1 . H
C4 -0.3657(3) 0.34947(8) 0.19146(9) 0.0348(3) Uani d . 1 . C
H4A -0.2621 0.3912 0.1706 0.042 Uiso calc R 1 . H
H4B -0.5234 0.3713 0.1908 0.042 Uiso calc R 1 . H
C5 -0.3549(2) 0.27460(8) 0.14097(8) 0.0301(3) Uani d . 1 . C
H5 -0.4716 0.2352 0.1597 0.036 Uiso calc R 1 . H
C51 -0.4116(3) 0.29520(10) 0.05825(9) 0.0414(4) Uani d . 1 . C
H51A -0.5639 0.3198 0.0557 0.062 Uiso calc R 1 . H
H51B -0.4096 0.2459 0.0276 0.062 Uiso calc R 1 . H
H51C -0.2975 0.3331 0.0385 0.062 Uiso calc R 1 . H
C6 -0.1185(2) 0.23517(8) 0.14734(7) 0.0283(3) Uani d . 1 . C
H6A -0.1168 0.1846 0.1174 0.034 Uiso calc R 1 . H
H6B -0.0015 0.2718 0.1257 0.034 Uiso calc R 1 . H
C11 0.1184(2) 0.05567(7) 0.31993(7) 0.0262(3) Uani d . 1 . C
C12 0.2620(2) 0.06560(8) 0.38276(8) 0.0329(3) Uani d . 1 . C
H12 0.4046 0.0926 0.3777 0.039 Uiso calc R 1 . H
C13 0.1929(3) 0.03539(9) 0.45259(8) 0.0369(3) Uani d . 1 . C
H13 0.2904 0.0417 0.4955 0.044 Uiso calc R 1 . H
C14 -0.0162(3) -0.00405(8) 0.46164(9) 0.0343(3) Uani d . 1 . C
C141 -0.0858(4) -0.03860(10) 0.53729(10) 0.0487(4) Uani d . 1 . C
H14A -0.0311 -0.0034 0.5783 0.073 Uiso calc R 1 . H
H14B -0.0187 -0.0924 0.5432 0.073 Uiso calc R 1 . H
H14C -0.2530 -0.0425 0.5397 0.073 Uiso calc R 1 . H
C15 -0.1577(2) -0.01153(8) 0.39803(9) 0.0335(3) Uani d . 1 . C
H15 -0.3024 -0.0371 0.4033 0.040 Uiso calc R 1 . H
C16 -0.0922(2) 0.01745(8) 0.32724(8) 0.0303(3) Uani d . 1 . C
H16 -0.1898 0.0113 0.2844 0.036 Uiso calc R 1 . H
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
S1 O11 . 1.4300(12) ?
S1 O12 . 1.4309(11) ?
S1 O1 . 1.5736(10) ?
S1 C11 . 1.7608(15) ?
O1 C1 . 1.4866(14) ?
C1 C6 . 1.5180(19) ?
C1 C2 . 1.5285(18) ?
C2 C3 . 1.5403(19) ?
C2 C21 . 1.545(2) ?
C21 C23 . 1.520(2) ?
C21 C22 . 1.534(2) ?
C3 C4 . 1.523(2) ?
C4 C5 . 1.528(2) ?
C5 C51 . 1.529(2) ?
C5 C6 . 1.5323(19) ?
C11 C16 . 1.3904(19) ?
C11 C12 . 1.3958(19) ?
C12 C13 . 1.385(2) ?
C13 C14 . 1.395(2) ?
C14 C15 . 1.395(2) ?
C14 C141 . 1.503(2) ?
C15 C16 . 1.387(2) ?