#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008898.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_2008898
loop_
_publ_author_name
'Rochon, Fernande D.'
'Breau, Livain'
_publ_section_title
;
(+)-(2S,7R,9R,10S)-2-Ethenyl-4,4,7-trimethyl-3-(toluene-4-sulfonyl)-
3,4,4a-5,6,7,8,8a-octahydro-2H-1,3-benzoxazine
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1587
_journal_page_last               1589
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C20 H29 N O3 S'
_chemical_formula_weight         363.50
_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                   8.843(3)
_cell_length_b                   14.085(5)
_cell_length_c                   15.638(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1947.9(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.240
_refine_ls_R_factor_obs          0.053
_refine_ls_wR_factor_obs         0.081
_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               2008898
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
S 0.0613(3) 0.0572(2) 0.0591(3) 0.0010(3) 0.0128(3) 0.0097(3)
O1 0.0594(8) 0.0991(9) 0.0381(6) -0.0149(8) -0.0089(6) -0.0018(7)
O2 0.0857(9) 0.0859(9) 0.0583(7) 0.0232(8) 0.0221(8) 0.0301(7)
O3 0.0653(8) 0.0598(8) 0.0983(10) -0.0121(8) 0.0135(9) -0.0020(8)
N3 0.0504(8) 0.0619(8) 0.0420(8) 0.0057(9) 0.0000(7) 0.0053(8)
C2 0.0522(10) 0.0761(11) 0.0369(8) 0.0108(11) 0.0023(9) 0.0064(10)
C4 0.0555(10) 0.0623(11) 0.0432(9) 0.0065(11) -0.0104(9) -0.0042(9)
C5 0.0742(13) 0.0736(12) 0.0386(9) 0.0074(12) -0.0082(11) 0.0069(10)
C6 0.0888(15) 0.0714(13) 0.0462(11) 0.0129(13) 0.0013(11) 0.0169(10)
C7 0.0816(14) 0.0494(10) 0.0696(12) 0.0076(13) 0.0225(13) 0.0072(10)
C8 0.0671(12) 0.0534(10) 0.0625(11) -0.0002(12) 0.0046(12) -0.0105(9)
C9 0.0552(11) 0.0606(11) 0.0385(9) 0.0045(11) 0.0013(9) -0.0036(9)
C10 0.0580(10) 0.0486(9) 0.0360(8) 0.0083(10) -0.0050(8) -0.0032(9)
C1' 0.0675(14) 0.111(2) 0.0580(12) 0.0173(15) -0.0076(13) 0.0041(13)
C2' 0.100(2) 0.103(2) 0.0701(14) 0.020(2) -0.012(2) -0.0074(13)
C11 0.0550(11) 0.0531(11) 0.0455(10) 0.0000(10) 0.0073(9) 0.0078(9)
C12 0.0506(11) 0.0661(12) 0.0534(11) -0.0078(11) 0.0008(10) -0.0024(10)
C13 0.0489(11) 0.0717(13) 0.0631(12) 0.0017(11) 0.0063(10) 0.0004(11)
C14 0.0595(12) 0.0572(11) 0.0466(10) -0.0023(12) 0.0083(10) 0.0062(10)
C15 0.0648(12) 0.0602(11) 0.0639(12) -0.0101(12) -0.0017(13) 0.0030(10)
C16 0.0472(11) 0.0673(12) 0.0610(12) -0.0022(11) 0.0040(10) 0.0069(10)
C17 0.101(2) 0.0661(13) 0.096(2) 0.0118(15) 0.018(2) 0.0007(13)
C41 0.0602(11) 0.0742(13) 0.0574(11) 0.0057(13) -0.0158(11) -0.0013(10)
C42 0.0635(13) 0.0739(13) 0.0729(13) -0.0091(13) -0.0028(13) -0.0155(12)
C71 0.113(2) 0.0773(14) 0.097(2) -0.009(2) 0.038(2) 0.0078(14)
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
S 0.23693(6) 0.02576(4) 0.13658(3) 0.05920(14) Uani d . 1 . S
O1 -0.13811(14) -0.06105(9) 0.19123(7) 0.0656(4) Uani d . 1 . O
O2 0.1778(2) 0.05657(9) 0.05573(8) 0.0767(5) Uani d . 1 . O
O3 0.3578(2) 0.07726(9) 0.17582(9) 0.0745(5) Uani d . 1 . O
N3 0.0952(2) 0.02133(11) 0.20293(8) 0.0514(4) Uani d . 1 . N
C2 -0.0596(2) 0.02110(14) 0.16858(11) 0.0551(5) Uani d . 1 . C
H2 -0.0485 0.01837 0.10628 0.066 Uiso calc R 1 . H
C4 0.1146(2) 0.01360(13) 0.29912(10) 0.0537(5) Uani d . 1 . C
C5 -0.0223(2) -0.06770(14) 0.42447(10) 0.0621(6) Uani d . 1 . C
H5A 0.0479 -0.12061 0.42312 0.075 Uiso calc R 1 . H
H5B 0.0187 -0.01978 0.46254 0.075 Uiso calc R 1 . H
C6 -0.1747(2) -0.10158(14) 0.45863(11) 0.0688(7) Uani d . 1 . C
H6A -0.1604 -0.12886 0.51501 0.083 Uiso calc R 1 . H
H6B -0.2418 -0.04747 0.46439 0.083 Uiso calc R 1 . H
C7 -0.2487(3) -0.17521(13) 0.40063(11) 0.0669(6) Uani d . 1 . C
H7 -0.1841(3) -0.23172(13) 0.39889(11) 0.080 Uiso calc R 1 . H
C8 -0.2608(2) -0.13429(13) 0.30957(11) 0.0610(6) Uani d . 1 . C
H8A -0.2995 -0.18296 0.27153 0.073 Uiso calc R 1 . H
H8B -0.3324 -0.08213 0.30969 0.073 Uiso calc R 1 . H
C9 -0.1092(2) -0.09891(13) 0.27559(10) 0.0514(5) Uani d . 1 . C
H9 -0.0403 -0.15312 0.27033 0.062 Uiso calc R 1 . H
C10 -0.0381(2) -0.02613(13) 0.33445(9) 0.0475(5) Uani d . 1 . C
H10 -0.1085 0.02743 0.33835 0.057 Uiso calc R 1 . H
C1' -0.1400(3) 0.1156(2) 0.18731(12) 0.0790(8) Uani d . 1 . C
H1' -0.0818 0.1703 0.18291 0.095 Uiso calc R 1 . H
C2' -0.2743(3) 0.1263(2) 0.20768(13) 0.0911(9) Uani d . 1 . C
H2'A -0.3374 0.0738 0.21295 0.109 Uiso calc R 1 . H
H2'B -0.3121 0.1869 0.21769 0.109 Uiso calc R 1 . H
C11 0.3014(2) -0.09181(13) 0.12121(11) 0.0512(6) Uani d . 1 . C
C12 0.4540(2) -0.11156(14) 0.11748(11) 0.0567(6) Uani d . 1 . C
H12 0.5242 -0.06328 0.12576 0.068 Uiso calc R 1 . H
C13 0.5019(2) -0.20198(14) 0.10164(11) 0.0612(6) Uani d . 1 . C
H13 0.6052 -0.21433 0.10040 0.073 Uiso calc R 1 . H
C14 0.4029(2) -0.27517(13) 0.08752(11) 0.0544(6) Uani d . 1 . C
C15 0.2489(3) -0.25471(14) 0.09044(12) 0.0630(6) Uani d . 1 . C
H15 0.1792 -0.30298 0.08078 0.076 Uiso calc R 1 . H
C16 0.1975(2) -0.16334(14) 0.10757(11) 0.0585(6) Uani d . 1 . C
H16 0.0944 -0.15058 0.10980 0.070 Uiso calc R 1 . H
C17 0.4524(3) -0.3769(2) 0.0706(2) 0.0877(9) Uani d . 1 . C
C41 0.2465(2) -0.05325(14) 0.32035(12) 0.0639(6) Uani d . 1 . C
C42 0.1444(2) 0.1128(2) 0.33489(14) 0.0701(7) Uani d . 1 . C
C71 -0.4035(3) -0.2038(2) 0.4342(2) 0.0960(9) Uani d . 1 . C
H41A 0.343(2) -0.0339(13) 0.2955(11) 0.086(6) Uiso d . 1 . H
H41B 0.255(2) -0.0617(11) 0.3832(10) 0.061(5) Uiso d . 1 . H
H41C 0.220(2) -0.1119(11) 0.3076(9) 0.045(5) Uiso d . 1 . H
H42A 0.141(2) 0.1026(12) 0.3988(10) 0.072(6) Uiso d . 1 . H
H42B 0.240(2) 0.1420(12) 0.3166(12) 0.080(6) Uiso d . 1 . H
H42C 0.065(2) 0.1537(12) 0.3204(12) 0.083(6) Uiso d . 1 . H
H17A 0.384(3) -0.3881(15) 0.0100(13) 0.118(8) Uiso d . 1 . H
H17B 0.446(4) -0.4023(15) 0.1209(12) 0.102(8) Uiso d . 1 . H
H17C 0.561(3) -0.3882(15) 0.0475(14) 0.113(8) Uiso d . 1 . H
H71A -0.474(3) -0.1351(18) 0.4524(16) 0.147(10) Uiso d . 1 . H
H71B -0.401(3) -0.2374(18) 0.4827(16) 0.142(10) Uiso d . 1 . H
H71C -0.445(2) -0.2290(14) 0.4009(12) 0.087(7) Uiso d . 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
S O3 . 1.4299(14) yes
S O2 . 1.4353(14) yes
S N3 . 1.6281(15) yes
S C11 . 1.768(2) yes
O1 C2 . 1.395(2) yes
O1 C9 . 1.446(2) yes
N3 C2 . 1.471(2) yes
N3 C4 . 1.518(2) yes
C2 C1' . 1.537(3) yes
C4 C42 . 1.528(3) ?
C4 C41 . 1.535(3) ?
C4 C10 . 1.563(3) yes
C5 C6 . 1.526(3) yes
C5 C10 . 1.531(2) yes
C6 C7 . 1.525(3) yes
C7 C71 . 1.521(4) ?
C7 C8 . 1.540(3) yes
C8 C9 . 1.526(3) yes
C9 C10 . 1.514(2) yes
C1' C2' . 1.239(3) yes
C11 C12 . 1.379(3) ?
C11 C16 . 1.380(3) ?
C12 C13 . 1.365(3) ?
C13 C14 . 1.371(3) ?
C14 C15 . 1.393(3) ?
C14 C17 . 1.521(3) ?
C15 C16 . 1.391(3) ?
C17 H17A . 1.14(2) ?
C17 H17B . 0.87(2) ?
C17 H17C . 1.04(2) ?
C41 H41A . 0.97(2) ?
C41 H41B . 0.99(2) ?
C41 H41C . 0.88(2) ?
C42 H42A . 1.01(2) ?
C42 H42B . 0.98(2) ?
C42 H42C . 0.94(2) ?
C71 H71A . 1.18(2) ?
C71 H71B . 0.89(2) ?
C71 H71C . 0.73(2) ?