#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:26:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178389 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/11/4021137.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_4021137
loop_
_publ_author_name
'Albert Padwa'
'Andrew C. Flick'
'Carolyn A. Leverett'
'Thomas Stengel'
_publ_section_title
;
 Rhodium(II)-Catalyzed Aziridination of
 Allyl-Substituted Sulfonamides and Carbamates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6377
_journal_page_last               6386
_journal_paper_doi               10.1021/jo048990k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C19 H16 N2 O5 S'
_chemical_formula_weight         384.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.514(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4627(9)
_cell_length_b                   13.6632(13)
_cell_length_c                   14.2294(13)
_cell_measurement_temperature    296(2)
_cell_volume                     1808.8(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.412
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021137
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.01511(7) 0.74825(5) 0.20541(5) 0.0478(2) Uani 1 1 d . . .
N1 N 0.1117(2) 0.64701(15) 0.22961(14) 0.0447(5) Uani 1 1 d . . .
N2 N 0.2261(3) 0.46445(18) 0.41477(18) 0.0611(6) Uani 1 1 d . . .
H2A H 0.2609 0.4166 0.3870 0.073 Uiso 1 1 calc R . .
O1 O 0.04572(18) 0.48343(13) 0.25005(14) 0.0563(5) Uani 1 1 d . . .
O2 O 0.1607(2) 0.54659(17) 0.53254(15) 0.0645(6) Uani 1 1 d . . .
O3 O 0.1646(2) 0.38244(19) 0.54167(19) 0.0890(8) Uani 1 1 d . . .
O4 O 0.0726(2) 0.79853(15) 0.13256(13) 0.0651(6) Uani 1 1 d . . .
O5 O -0.13139(19) 0.71803(16) 0.18784(14) 0.0615(5) Uani 1 1 d . . .
C1 C 0.0709(2) 0.57371(18) 0.29610(18) 0.0444(6) Uani 1 1 d . . .
H1 H -0.0122 0.5953 0.3230 0.053 Uiso 1 1 calc R . .
C2 C 0.2085(2) 0.56180(19) 0.37565(18) 0.0459(6) Uani 1 1 d . . .
C3 C 0.3248(3) 0.5971(2) 0.32377(19) 0.0503(6) Uani 1 1 d . . .
C4 C 0.4710(3) 0.5833(3) 0.3476(2) 0.0741(9) Uani 1 1 d . . .
H4A H 0.5107 0.5468 0.4011 0.089 Uiso 1 1 calc R . .
C5 C 0.5588(3) 0.6256(3) 0.2893(3) 0.0857(12) Uani 1 1 d . . .
H5A H 0.6579 0.6176 0.3044 0.103 Uiso 1 1 calc R . .
C6 C 0.4994(3) 0.6788(3) 0.2104(2) 0.0754(10) Uani 1 1 d . . .
H6A H 0.5595 0.7074 0.1733 0.090 Uiso 1 1 calc R . .
C7 C 0.3524(3) 0.6912(2) 0.1844(2) 0.0620(8) Uani 1 1 d . . .
H7A H 0.3126 0.7261 0.1299 0.074 Uiso 1 1 calc R . .
C8 C 0.2660(3) 0.6491(2) 0.24345(18) 0.0471(6) Uani 1 1 d . . .
C9 C -0.0910(3) 0.4762(3) 0.1889(3) 0.0918(13) Uani 1 1 d . . .
H9A H -0.1150 0.5382 0.1568 0.110 Uiso 1 1 calc R . .
H9B H -0.1640 0.4616 0.2266 0.110 Uiso 1 1 calc R . .
C10 C -0.0883(3) 0.4003(2) 0.1192(2) 0.0652(8) Uani 1 1 d . . .
C11 C -0.0868(4) 0.3384(3) 0.0640(3) 0.0918(12) Uani 1 1 d . . .
H11 H -0.0856 0.2886 0.0196 0.110 Uiso 1 1 calc R . .
C12 C 0.2006(3) 0.6172(2) 0.46782(19) 0.0535(7) Uani 1 1 d . . .
H12A H 0.2931 0.6460 0.4941 0.064 Uiso 1 1 calc R . .
H12B H 0.1295 0.6690 0.4557 0.064 Uiso 1 1 calc R . .
C13 C 0.1825(3) 0.4559(2) 0.4994(2) 0.0577(7) Uani 1 1 d . . .
C14 C 0.0493(3) 0.81771(18) 0.31048(18) 0.0438(6) Uani 1 1 d . . .
C15 C 0.1804(3) 0.8650(2) 0.3363(2) 0.0598(7) Uani 1 1 d . . .
H15A H 0.2460 0.8661 0.2949 0.072 Uiso 1 1 calc R . .
C16 C 0.2120(3) 0.9103(3) 0.4242(3) 0.0727(9) Uani 1 1 d . . .
H16A H 0.2994 0.9424 0.4425 0.087 Uiso 1 1 calc R . .
C17 C 0.1140(4) 0.9080(3) 0.4851(2) 0.0720(9) Uani 1 1 d . . .
H17A H 0.1366 0.9375 0.5449 0.086 Uiso 1 1 calc R . .
C18 C -0.0169(3) 0.8625(2) 0.4580(2) 0.0639(8) Uani 1 1 d . . .
H18A H -0.0829 0.8628 0.4991 0.077 Uiso 1 1 calc R . .
C19 C -0.0508(3) 0.8168(2) 0.3710(2) 0.0514(6) Uani 1 1 d . . .
H19A H -0.1390 0.7857 0.3528 0.062 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.4242(19) . ?
S1 O4 1.431(2) . ?
S1 N1 1.659(2) . ?
S1 C14 1.750(3) . ?
N1 C8 1.437(3) . ?
N1 C1 1.477(3) . ?
N2 C13 1.347(4) . ?
N2 C2 1.440(4) . ?
O1 C1 1.397(3) . ?
O1 C9 1.424(3) . ?
O2 C13 1.355(4) . ?
O2 C12 1.432(3) . ?
O3 C13 1.198(3) . ?
C1 C2 1.570(3) . ?
C2 C3 1.511(3) . ?
C2 C12 1.528(4) . ?
C3 C8 1.374(4) . ?
C3 C4 1.377(4) . ?
C4 C5 1.401(5) . ?
C5 C6 1.369(5) . ?
C6 C7 1.383(4) . ?
C7 C8 1.398(4) . ?
C9 C10 1.439(5) . ?
C10 C11 1.157(5) . ?
C14 C15 1.388(4) . ?
C14 C19 1.392(3) . ?
C15 C16 1.378(4) . ?
C16 C17 1.380(4) . ?
C17 C18 1.378(4) . ?
C18 C19 1.371(4) . ?
