#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008395.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_2008395
loop_
_publ_author_name
'Hughes, Andrew B.'
'Mackay, Maureen F.'
'McCaffrey, Narelle L.'
_publ_section_title
;
Absolute structure of an N-pentenoyl benzisothiazole
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              610
_journal_page_last               612
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C17 H27 N1 O3 S1'
_chemical_formula_sum            'C17 H27 N O3 S'
_chemical_formula_weight         325.5
_chemical_melting_point          393.5(5)
_chemical_name_common            'N-Pentenoyl Sultam'
_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                   7.922(2)
_cell_length_b                   8.198(2)
_cell_length_c                   26.580(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1726.2(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      1.250(10)
_refine_ls_R_factor_obs          0.054
_refine_ls_wR_factor_obs         0.144
_[local]_cod_chemical_formula_sum_orig 'C17 H27 N1 O3 S1'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_thermal_displace_type' value 'UISO' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_calc_flag' value 'CALC' changed to 'calc'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value '393-394' was changed to '393.5(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               2008395
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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
N1 0.037(2) 0.040(2) 0.053(2) 0.0001(14) -0.0044(14) 0.009(2)
O2 0.064(2) 0.109(3) 0.050(2) -0.019(2) -0.007(2) 0.028(2)
O2' 0.061(2) 0.045(2) 0.139(4) 0.006(2) -0.023(2) 0.014(2)
S2 0.0430(5) 0.0477(6) 0.0599(6) -0.0034(5) -0.0115(5) 0.0163(5)
C3 0.038(2) 0.055(2) 0.050(2) -0.006(2) -0.008(2) 0.007(2)
C3a 0.038(2) 0.047(2) 0.043(2) -0.005(2) -0.003(2) 0.008(2)
C4 0.061(3) 0.052(2) 0.069(3) -0.019(2) -0.003(2) 0.019(2)
C5 0.069(3) 0.074(3) 0.077(3) -0.012(3) -0.003(3) 0.034(3)
C6 0.051(3) 0.093(4) 0.043(2) -0.001(3) -0.004(2) 0.018(2)
C7 0.047(2) 0.072(3) 0.048(2) -0.003(2) -0.009(2) 0.017(2)
C7a 0.041(2) 0.041(2) 0.043(2) 0.000(2) -0.004(2) 0.010(2)
C8 0.041(2) 0.085(3) 0.044(2) 0.003(2) 0.006(2) 0.004(2)
C8' 0.057(3) 0.125(6) 0.056(3) -0.003(4) 0.008(2) 0.014(3)
C8'' 0.075(3) 0.095(4) 0.060(3) 0.017(4) -0.002(3) -0.026(3)
C9 0.037(2) 0.044(2) 0.055(2) -0.004(2) -0.004(2) 0.003(2)
O9 0.0354(14) 0.056(2) 0.086(2) -0.0009(15) -0.0005(14) 0.019(2)
C10 0.054(3) 0.050(2) 0.079(3) -0.014(2) -0.012(3) 0.019(2)
C11 0.041(2) 0.048(2) 0.060(2) -0.007(2) 0.004(2) 0.008(2)
C11' 0.157(7) 0.091(4) 0.055(3) -0.055(5) 0.009(4) -0.001(3)
C12 0.053(2) 0.051(2) 0.063(2) -0.010(2) -0.005(2) 0.010(2)
C12' 0.157(8) 0.093(5) 0.071(3) -0.026(5) 0.039(5) 0.016(3)
C13 0.066(3) 0.049(3) 0.101(4) -0.006(2) -0.014(3) 0.007(3)
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
N1 -0.0091(4) 0.2599(4) 0.10919(12) 0.0433(8) Uani d . 1 . N
O2 -0.1291(4) 0.2893(5) 0.02056(11) 0.0743(11) Uani d . 1 . O
O2' -0.2313(5) 0.4721(4) 0.0869(2) 0.0817(13) Uani d . 1 . O
S2 -0.17412(13) 0.31450(13) 0.07233(4) 0.0502(4) Uani d . 1 . S
C3 -0.3147(5) 0.1578(5) 0.09399(15) 0.0476(9) Uani d . 1 . C
H3\a -0.4203 0.2050 0.1053 0.072(4) Uiso calc R 1 . H
H3\b -0.3385 0.0810 0.0672 0.072(4) Uiso calc R 1 . H
C3a -0.2252(5) 0.0725(5) 0.13736(14) 0.0428(10) Uani d . 1 . C
C4 -0.2466(7) -0.1154(6) 0.1406(2) 0.0606(12) Uani d . 1 . C
H4\a -0.1846 -0.1705 0.1141 0.072(4) Uiso calc R 1 . H
H4\b -0.3645 -0.1469 0.1389 0.072(4) Uiso calc R 1 . H
C5 -0.1693(8) -0.1515(7) 0.1934(2) 0.073(2) Uani d . 1 . C
H5\a -0.2502 -0.2072 0.2148 0.072(4) Uiso calc R 1 . H
H5\b -0.0686 -0.2182 0.1905 0.072(4) Uiso calc R 1 . H
C6 -0.1270(6) 0.0164(8) 0.2143(2) 0.0622(13) Uani d . 1 . C
H6 -0.1196 0.0198 0.2511 0.072(4) Uiso calc R 1 . H
C7 0.0324(6) 0.0804(7) 0.18746(15) 0.0557(12) Uani d . 1 . C
H7\a 0.1244 0.0027 0.1894 0.072(4) Uiso calc R 1 . H
H7\b 0.0689 0.1841 0.2013 0.072(4) Uiso calc R 1 . H
C7a -0.0335(5) 0.0995(5) 0.13225(14) 0.0416(9) Uani d . 1 . C
H7a 0.0157 0.0147 0.1108 0.072(4) Uiso calc R 1 . H
C8 -0.2685(6) 0.1266(7) 0.1922(2) 0.0567(12) Uani d . 1 . C
C8' -0.4486(7) 0.0773(9) 0.2086(2) 0.079(2) Uani d . 1 . C
H8'\a -0.4647 -0.0372 0.2028 0.111(7) Uiso calc R 1 . H
H8'\b -0.5298 0.1382 0.1895 0.111(7) Uiso calc R 1 . H
H8'\g -0.4629 0.1004 0.2438 0.111(7) Uiso calc R 1 . H
C8'' -0.2464(8) 0.3097(8) 0.2027(2) 0.077(2) Uani d . 1 . C
H8''\a -0.1331 0.3418 0.1945 0.111(7) Uiso calc R 1 . H
H8''\b -0.2677 0.3309 0.2376 0.111(7) Uiso calc R 1 . H
H8''\g -0.3245 0.3707 0.1825 0.111(7) Uiso calc R 1 . H
C9 0.1537(5) 0.3170(5) 0.10158(15) 0.0453(9) Uani d . 1 . C
O9 0.2710(3) 0.2405(4) 0.11787(13) 0.0593(8) Uani d . 1 . O
C10 0.1736(6) 0.4743(6) 0.0735(2) 0.0606(12) Uani d . 1 . C
H10\a 0.0747 0.5417 0.0791 0.072(4) Uiso calc R 1 . H
H10\b 0.1811 0.4516 0.0378 0.072(4) Uiso calc R 1 . H
C11 0.3323(6) 0.5684(5) 0.09026(15) 0.0495(10) Uani d . 1 . C
H11 0.4291 0.4951 0.0864 0.072(4) Uiso calc R 1 . H
C11' 0.3221(12) 0.6162(8) 0.1454(2) 0.101(2) Uani d . 1 . C
H11\a 0.3092 0.5199 0.1656 0.111(7) Uiso calc R 1 . H
H11\b 0.2270 0.6868 0.1505 0.111(7) Uiso calc R 1 . H
H11\g 0.4237 0.6720 0.1549 0.111(7) Uiso calc R 1 . H
C12 0.3596(6) 0.7128(6) 0.0553(2) 0.0557(11) Uani d . 1 . C
C12' 0.4125(12) 0.6680(9) 0.0041(2) 0.107(3) Uani d . 1 . C
H12'\a 0.3160 0.6329 -0.0148 0.111(7) Uiso calc R 1 . H
H12'\b 0.4935 0.5810 0.0058 0.111(7) Uiso calc R 1 . H
H12'\g 0.4627 0.7609 -0.0120 0.111(7) Uiso calc R 1 . H
C13 0.3411(7) 0.8656(6) 0.0691(2) 0.0720(10) Uani d . 1 . C
H13\a 0.3617 0.9492 0.0463 0.072(4) Uiso calc R 1 . H
H13\b 0.3075 0.8902 0.1018 0.072(4) 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
N1 C9 . 1.387(5) yes
N1 C7a . 1.464(5) yes
N1 S2 . 1.694(3) yes
O2 S2 . 1.437(4) yes
O2' S2 . 1.422(4) yes
S2 C3 . 1.795(4) yes
C3 C3a . 1.523(5) ?
C3a C7a . 1.540(6) ?
C3a C4 . 1.553(6) ?
C3a C8 . 1.561(6) ?
C4 C5 . 1.562(7) ?
C5 C6 . 1.522(9) ?
C6 C7 . 1.543(6) ?
C6 C8 . 1.556(7) ?
C7 C7a . 1.565(5) ?
C8 C8'' . 1.537(9) ?
C8 C8' . 1.545(7) ?
C9 O9 . 1.202(5) ?
C9 C10 . 1.498(6) ?
C10 C11 . 1.541(6) ?
C11 C11' . 1.519(7) ?
C11 C12 . 1.521(6) ?
C12 C13 . 1.314(7) ?
C12 C12' . 1.468(7) ?