#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/11/4021136.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_4021136
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            'C21 H22 N2 O7 S'
_chemical_formula_weight         446.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.2970(10)
_cell_angle_beta                 103.4740(10)
_cell_angle_gamma                105.3600(10)
_cell_formula_units_Z            2
_cell_length_a                   9.34690(10)
_cell_length_b                   10.94410(10)
_cell_length_c                   11.26080(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1073.803(18)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.381
_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               4021136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 0.69297(16) 0.24716(13) 0.92984(13) 0.0179(4) Uani 1 1 d . . .
O2 O 0.6579(2) 0.35301(17) 1.09067(14) 0.0289(4) Uani 1 1 d . . .
O3 O 0.69013(17) 0.60451(14) 0.96797(14) 0.0208(4) Uani 1 1 d . . .
O4 O 0.93535(17) 0.62870(15) 1.06760(14) 0.0258(4) Uani 1 1 d . . .
O5 O 0.3514(2) 0.07035(16) 0.82863(15) 0.0314(5) Uani 1 1 d . . .
O6 O 0.3796(2) 0.00513(15) 0.62389(17) 0.0339(5) Uani 1 1 d . . .
N1 N 0.5293(2) 0.21619(17) 0.73454(16) 0.0185(4) Uani 1 1 d . . .
N2 N 0.81803(19) 0.48900(16) 0.89285(16) 0.0163(4) Uani 1 1 d . . .
H2 H 0.882(3) 0.439(3) 0.898(2) 0.024(6) Uiso 1 1 d . . .
S1 S 0.36829(6) 0.09964(5) 0.70894(5) 0.0216(3) Uani 1 1 d . . .
C1 C 0.5840(2) 0.29857(19) 0.85085(18) 0.0151(5) Uani 1 1 d . . .
H1A H 0.499(3) 0.301(2) 0.889(2) 0.010(5) Uiso 1 1 d . . .
C2 C 0.6624(2) 0.43436(19) 0.81801(19) 0.0153(5) Uani 1 1 d . . .
C3 C 0.6512(2) 0.4122(2) 0.68277(19) 0.0173(5) Uani 1 1 d . . .
C4 C 0.7068(3) 0.4984(2) 0.6064(2) 0.0258(5) Uani 1 1 d . . .
H4A H 0.758(3) 0.590(3) 0.632(3) 0.031(7) Uiso 1 1 d . . .
C5 C 0.6831(3) 0.4551(3) 0.4838(2) 0.0302(6) Uani 1 1 d . . .
H5A H 0.728(3) 0.513(2) 0.431(2) 0.022(6) Uiso 1 1 d . . .
C6 C 0.6093(3) 0.3285(3) 0.4401(2) 0.0283(6) Uani 1 1 d . . .
H6A H 0.597(3) 0.299(3) 0.354(2) 0.028(7) Uiso 1 1 d . . .
C7 C 0.5540(3) 0.2407(2) 0.5168(2) 0.0246(5) Uani 1 1 d . . .
H7A H 0.510(3) 0.148(3) 0.485(2) 0.030(7) Uiso 1 1 d . . .
C8 C 0.5758(2) 0.2861(2) 0.63819(19) 0.0175(5) Uani 1 1 d . . .
C9 C 0.7206(2) 0.2841(2) 1.0516(2) 0.0196(5) Uani 1 1 d . . .
C10 C 0.8353(3) 0.2278(3) 1.1264(2) 0.0313(6) Uani 1 1 d . . .
H10A H 0.781(6) 0.143(5) 1.170(4) 0.104(16) Uiso 1 1 d . . .
H10B H 0.928(6) 0.242(4) 1.093(4) 0.091(14) Uiso 1 1 d . . .
H10C H 0.874(6) 0.276(5) 1.208(5) 0.097(15) Uiso 1 1 d . . .
C11 C 0.5896(3) 0.5381(2) 0.8521(2) 0.0200(5) Uani 1 1 d . . .
H11A H 0.483(3) 0.499(3) 0.862(2) 0.028(7) Uiso 1 1 d . . .
H11B H 0.597(3) 0.599(2) 0.796(2) 0.013(6) Uiso 1 1 d . . .
C12 C 0.8257(2) 0.57748(19) 0.98312(19) 0.0174(5) Uani 1 1 d . . .
C13 C 0.2208(2) 0.1641(2) 0.6379(2) 0.0215(5) Uani 1 1 d . . .
C14 C 0.1625(3) 0.1394(3) 0.5106(2) 0.0294(6) Uani 1 1 d . . .
H14A H 0.204(4) 0.083(3) 0.466(3) 0.041(8) Uiso 1 1 d . . .
C15 C 0.0458(3) 0.1892(3) 0.4549(3) 0.0381(7) Uani 1 1 d . . .
H15A H 0.008(4) 0.186(4) 0.368(4) 0.071(12) Uiso 1 1 d . . .
C16 C -0.0130(3) 0.2611(3) 0.5233(3) 0.0441(7) Uani 1 1 d . . .
H16A H -0.095(6) 0.304(4) 0.489(4) 0.086(13) Uiso 1 1 d . . .
C17 C 0.0480(3) 0.2870(3) 0.6506(3) 0.0432(8) Uani 1 1 d . . .
H17A H 0.008(5) 0.335(4) 0.697(4) 0.064(11) Uiso 1 1 d . . .
C18 C 0.1648(3) 0.2381(3) 0.7077(2) 0.0305(6) Uani 1 1 d . . .
H18A H 0.216(3) 0.260(3) 0.797(3) 0.042(8) Uiso 1 1 d . . .
O1S O 0.1928(2) 0.18820(18) 0.21494(19) 0.0465(6) Uani 1 1 d . A .
C1S C 0.2192(3) 0.0944(2) 0.1769(3) 0.0384(7) Uani 1 1 d . . .
C2S C 0.3508(3) 0.0973(3) 0.1260(3) 0.0438(7) Uani 1 1 d . A .
H2SA H 0.4342 0.1744 0.1618 0.066 Uiso 1 1 calc R . .
H2SB H 0.3203 0.0974 0.0366 0.066 Uiso 1 1 calc R . .
H2SC H 0.3859 0.0219 0.1455 0.066 Uiso 1 1 calc R . .
C3SA C 0.1536(8) -0.0365(6) 0.2188(6) 0.053(2) Uiso 0.548(11) 1 d P A 1
H3SA H 0.2207 -0.0456 0.2970 0.079 Uiso 0.548(11) 1 calc PR A 1
H3SB H 0.1475 -0.1042 0.1566 0.079 Uiso 0.548(11) 1 calc PR A 1
H3SC H 0.0508 -0.0431 0.2296 0.079 Uiso 0.548(11) 1 calc PR A 1
C3SB C 0.0800(13) -0.0236(10) 0.1388(10) 0.077(3) Uiso 0.452(11) 1 d P A 2
H3SD H 0.0133 -0.0138 0.0608 0.115 Uiso 0.452(11) 1 calc PR A 2
H3SE H 0.0228 -0.0329 0.2022 0.115 Uiso 0.452(11) 1 calc PR A 2
H3SF H 0.1148 -0.0995 0.1291 0.115 Uiso 0.452(11) 1 calc PR A 2
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
O1 C9 1.358(3) . ?
O1 C1 1.437(2) . ?
O2 C9 1.197(3) . ?
O3 C12 1.351(3) . ?
O3 C11 1.451(3) . ?
O4 C12 1.212(3) . ?
O5 S1 1.4322(17) . ?
O6 S1 1.4226(17) . ?
N1 C8 1.436(3) . ?
N1 C1 1.463(3) . ?
N1 S1 1.6511(18) . ?
N2 C12 1.352(3) . ?
N2 C2 1.453(3) . ?
N2 H2 0.90(3) . ?
S1 C13 1.756(2) . ?
C1 C2 1.573(3) . ?
C1 H1A 1.00(2) . ?
C2 C3 1.507(3) . ?
C2 C11 1.548(3) . ?
C3 C4 1.383(3) . ?
C3 C8 1.385(3) . ?
C4 C5 1.388(3) . ?
C4 H4A 0.99(3) . ?
C5 C6 1.385(4) . ?
C5 H5A 0.97(3) . ?
C6 C7 1.395(4) . ?
C6 H6A 0.98(3) . ?
C7 C8 1.386(3) . ?
C7 H7A 1.00(3) . ?
C9 C10 1.486(3) . ?
C10 H10A 1.12(5) . ?
C10 H10B 1.00(5) . ?
C10 H10C 0.98(5) . ?
C11 H11A 1.01(3) . ?
C11 H11B 0.94(2) . ?
C13 C18 1.383(4) . ?
C13 C14 1.397(3) . ?
C14 C15 1.380(4) . ?
C14 H14A 0.99(3) . ?
C15 C16 1.376(4) . ?
C15 H15A 0.95(4) . ?
C16 C17 1.401(4) . ?
C16 H16A 1.01(5) . ?
C17 C18 1.379(4) . ?
C17 H17A 0.93(4) . ?
C18 H18A 1.00(3) . ?
O1S C1S 1.202(3) . ?
C1S C2S 1.468(4) . ?
C1S C3SB 1.533(10) . ?
C1S C3SA 1.542(7) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3SA H3SA 0.9800 . ?
C3SA H3SB 0.9800 . ?
C3SA H3SC 0.9800 . ?
C3SB H3SD 0.9800 . ?
C3SB H3SE 0.9800 . ?
C3SB H3SF 0.9800 . ?
