#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/27/2012714.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_2012714
loop_
_publ_author_name
'Crisma, Marco'
'Toniolo, Claudio'
_publ_section_title
;
Reactive intermediates in peptide synthesis: the N-oxysuccinimido ester
of N^\a^-para-toluenesulfonyl-\a-aminoisobutyric acid
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o275
_journal_page_last               o276
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C15 H18 N2 O6 S'
_chemical_formula_moiety         'C15 H18 N2 O6 S'
_chemical_formula_sum            'C15 H18 N2 O6 S'
_chemical_formula_weight         354.37
_chemical_melting_point          .448E-305
_chemical_name_common            Tos-Aib-OSu
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.03(3)
_cell_angle_beta                 115.84(3)
_cell_angle_gamma                93.97(3)
_cell_formula_units_Z            2
_cell_length_a                   9.094(2)
_cell_length_b                   12.575(2)
_cell_length_c                   8.3520(10)
_cell_measurement_temperature    293(2)
_cell_volume                     853.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.378
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2012714
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
S1 0.50577(6) 0.25466(5) 0.69163(7) 0.04807(18) Uani d . 1 . . S
O1 0.4914(2) 0.33587(14) 0.5727(2) 0.0693(5) Uani d . 1 . . O
O2 0.65872(18) 0.21134(15) 0.7838(2) 0.0686(5) Uani d . 1 . . O
O3 0.81110(17) 0.27878(13) 1.25327(19) 0.0552(4) Uani d . 1 . . O
O4 0.75233(15) 0.41003(11) 1.06611(18) 0.0456(4) Uani d . 1 . . O
O5 1.03799(19) 0.34401(13) 1.0541(2) 0.0611(4) Uani d . 1 . . O
O6 0.84233(19) 0.58495(14) 1.3197(2) 0.0650(5) Uani d . 1 . . O
N1 0.4605(2) 0.30570(14) 0.8442(2) 0.0471(4) Uani d . 1 . . N
H1 0.3899 0.3519 0.8131 0.057 Uiso calc R 1 . . H
N2 0.91272(18) 0.45475(13) 1.1719(2) 0.0442(4) Uani d . 1 . . N
C1 -0.0124(4) -0.1061(3) 0.2386(5) 0.1038(12) Uani d . 1 . . C
H1A 0.0378 -0.1555 0.1912 0.156 Uiso calc R 1 . . H
H1B -0.0995 -0.0774 0.1421 0.156 Uiso calc R 1 . . H
H1C -0.0563 -0.1428 0.3088 0.156 Uiso calc R 1 . . H
C2 0.1145(3) -0.0161(2) 0.3547(4) 0.0665(7) Uani d . 1 . . C
C3 0.2591(3) -0.0373(2) 0.4922(4) 0.0770(8) Uani d . 1 . . C
H3 0.2773 -0.1080 0.5155 0.092 Uiso calc R 1 . . H
C4 0.3784(3) 0.0442(2) 0.5970(3) 0.0692(7) Uani d . 1 . . C
H4 0.4756 0.0280 0.6894 0.083 Uiso calc R 1 . . H
C5 0.3531(2) 0.14900(17) 0.5645(3) 0.0471(5) Uani d . 1 . . C
C6 0.2085(3) 0.1720(2) 0.4286(4) 0.0803(9) Uani d . 1 . . C
H6 0.1894 0.2427 0.4063 0.096 Uiso calc R 1 . . H
C7 0.0913(3) 0.0890(2) 0.3251(4) 0.0932(11) Uani d . 1 . . C
H7 -0.0060 0.1051 0.2328 0.112 Uiso calc R 1 . . H
C8 0.5286(2) 0.28062(17) 1.0306(3) 0.0451(5) Uani d . 1 . . C
C9 0.4491(3) 0.3489(3) 1.1229(3) 0.0717(8) Uani d . 1 . . C
H9A 0.4705 0.4232 1.1113 0.108 Uiso calc R 1 . . H
H9B 0.4943 0.3371 1.2472 0.108 Uiso calc R 1 . . H
H9C 0.3326 0.3291 1.0679 0.108 Uiso calc R 1 . . H
C10 0.5018(3) 0.1621(2) 1.0512(4) 0.0803(9) Uani d . 1 . . C
H10A 0.3874 0.1373 0.9843 0.120 Uiso calc R 1 . . H
H10B 0.5361 0.1522 1.1751 0.120 Uiso calc R 1 . . H
H10C 0.5650 0.1222 1.0072 0.120 Uiso calc R 1 . . H
C11 0.7134(2) 0.31702(15) 1.1302(2) 0.0392(4) Uani d . 1 . . C
C12 1.0473(2) 0.41760(16) 1.1557(3) 0.0427(4) Uani d . 1 . . C
C13 1.1938(2) 0.49006(17) 1.2884(3) 0.0476(5) Uani d . 1 . . C
H13A 1.2585 0.5192 1.2313 0.057 Uiso calc R 1 . . H
H13B 1.2631 0.4509 1.3860 0.057 Uiso calc R 1 . . H
C14 1.1254(2) 0.57926(18) 1.3570(3) 0.0500(5) Uani d . 1 . . C
H14A 1.1781 0.5880 1.4866 0.060 Uiso calc R 1 . . H
H14B 1.1430 0.6465 1.3131 0.060 Uiso calc R 1 . . H
C15 0.9448(3) 0.54536(17) 1.2873(3) 0.0450(5) Uani d . 1 . . C
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 0.0387(3) 0.0546(3) 0.0435(3) -0.0056(2) 0.0140(2) -0.0062(2)
O1 0.0780(12) 0.0715(12) 0.0530(9) -0.0247(9) 0.0287(8) 0.0048(8)
O2 0.0384(8) 0.0789(12) 0.0736(11) 0.0059(7) 0.0138(8) -0.0203(9)
O3 0.0449(8) 0.0605(10) 0.0459(8) 0.0031(7) 0.0062(7) 0.0149(7)
O4 0.0342(7) 0.0462(8) 0.0468(8) -0.0025(6) 0.0095(6) 0.0084(6)
O5 0.0555(9) 0.0626(10) 0.0641(10) -0.0021(7) 0.0291(8) -0.0166(8)
O6 0.0552(9) 0.0723(11) 0.0685(11) 0.0184(8) 0.0274(8) -0.0037(9)
N1 0.0389(9) 0.0566(11) 0.0378(9) 0.0113(8) 0.0089(7) 0.0015(8)
N2 0.0318(8) 0.0437(9) 0.0513(10) -0.0030(7) 0.0150(7) -0.0035(7)
C1 0.0661(18) 0.079(2) 0.129(3) -0.0194(15) 0.0190(19) -0.042(2)
C2 0.0461(13) 0.0599(15) 0.0770(17) -0.0051(11) 0.0165(12) -0.0207(13)
C3 0.0780(18) 0.0475(14) 0.0815(19) 0.0006(12) 0.0155(15) -0.0083(13)
C4 0.0598(15) 0.0540(15) 0.0650(15) 0.0062(11) 0.0023(12) -0.0066(12)
C5 0.0403(10) 0.0501(12) 0.0430(11) -0.0016(9) 0.0128(9) -0.0045(9)
C6 0.0652(16) 0.0538(15) 0.0767(18) -0.0001(12) -0.0085(14) -0.0016(13)
C7 0.0567(16) 0.0727(19) 0.093(2) 0.0022(14) -0.0167(15) -0.0132(16)
C8 0.0362(10) 0.0541(12) 0.0369(10) -0.0030(9) 0.0098(8) 0.0030(9)
C9 0.0490(13) 0.115(2) 0.0560(14) 0.0071(14) 0.0282(11) 0.0010(14)
C10 0.0671(16) 0.0705(18) 0.0736(17) -0.0250(13) 0.0064(14) 0.0238(14)
C11 0.0396(10) 0.0403(10) 0.0363(9) 0.0021(8) 0.0160(8) 0.0009(8)
C12 0.0410(10) 0.0457(11) 0.0412(10) 0.0010(8) 0.0182(8) 0.0053(9)
C13 0.0374(10) 0.0526(12) 0.0474(11) -0.0011(9) 0.0148(9) 0.0012(9)
C14 0.0469(11) 0.0504(12) 0.0450(11) -0.0057(9) 0.0157(9) -0.0046(9)
C15 0.0453(11) 0.0446(11) 0.0429(11) 0.0073(9) 0.0167(9) 0.0063(9)
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 O2 . 1.4282(17) ?
S1 O1 . 1.4352(18) ?
S1 N1 . 1.617(2) y
S1 C5 . 1.769(2) ?
O3 C11 . 1.180(2) y
O4 N2 . 1.391(2) y
O4 C11 . 1.398(2) y
O5 C12 . 1.194(2) y
O6 C15 . 1.208(3) y
N1 C8 . 1.464(3) y
N1 H1 . 0.8600 ?
N2 C15 . 1.380(3) y
N2 C12 . 1.397(3) y
C1 C2 . 1.510(3) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 C7 . 1.372(4) ?
C2 C3 . 1.372(3) ?
C3 C4 . 1.385(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.374(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.374(3) ?
C6 C7 . 1.386(4) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C10 . 1.524(3) ?
C8 C9 . 1.536(3) ?
C8 C11 . 1.536(3) y
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C12 C13 . 1.508(3) ?
C13 C14 . 1.521(3) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.504(3) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?