#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101184.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_8101184
loop_
_publ_author_name
'Frey, Wolfgang'
'Blanarikova, Iva'
'Zimmermann, Peter Jan'
'Jäger, Volker'
_publ_section_title
;
Crystal structure of (2S,3R,4S,1'R,2'S)-3,4-dimethanesulfonyloxy-2-
[2,3-O-isopropylidenedioxy-1-(tert-butoxycarbonylamino)propyl]-5,5-
dimethyltetrahydrofuran, C₁₉H₃5NO₁₁S₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              129
_journal_page_last               130
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C19 H35 N O11 S2'
_chemical_formula_weight         517.61
_chemical_melting_point          413.5(5)
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                76.382(14)
_cell_angle_beta                 67.417(14)
_cell_angle_gamma                71.612(14)
_cell_formula_units_Z            1
_cell_length_a                   8.2006(15)
_cell_length_b                   9.368(2)
_cell_length_c                   10.141(2)
_cell_measurement_temperature    293(2)
_cell_volume                     676.8(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.270
_refine_ls_R_factor_obs          0.0420
_refine_ls_wR_factor_obs         0.1155
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '413- 414' was changed to '413.5(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_original_formula_sum        'C19 H35 NO11 S2'
_cod_database_code               8101184
loop_
_symmetry_equiv_pos_as_xyz
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.37231(12) 0.04650(9) 0.02558(8) 0.0652(2) Uani 1 d . .
N1 N 0.9058(3) 0.1923(2) -0.4767(2) 0.0422(4) Uani 1 d . .
H1 H 0.9613(3) 0.1965(2) -0.4215(2) 0.051 Uiso 1 calc R .
O1 O 0.7152(3) 0.4089(2) -0.2966(2) 0.0525(4) Uani 1 d . .
C1 C 0.6345(3) 0.3977(2) -0.3964(2) 0.0390(4) Uani 1 d . .
H1A H 0.5699(3) 0.4993(2) -0.4285(2) 0.047 Uiso 1 calc R .
S2 S 0.36300(9) 0.20344(8) -0.45279(8) 0.0601(2) Uani 1 d . .
C2 C 0.4954(3) 0.3016(2) -0.3096(3) 0.0396(4) Uani 1 d . .
H2 H 0.3708(3) 0.3666(2) -0.2859(3) 0.047 Uiso 1 calc R .
O2 O 0.9558(6) 0.4578(4) -0.8434(4) 0.0671(14) Uani 0.72(2) d P 1
O2A O 1.0137(19) 0.5249(31) -0.8581(17) 0.177(17) Uani 0.28(2) d PD 2
O3 O 0.7932(3) 0.5863(2) -0.6496(2) 0.0610(5) Uani 1 d . .
C3 C 0.5439(3) 0.2365(3) -0.1736(2) 0.0442(5) Uani 1 d . .
H3 H 0.6404(3) 0.1422(3) -0.1883(2) 0.053 Uiso 1 calc R .
O4 O 0.8790(3) 0.0351(2) -0.6046(2) 0.0551(4) Uani 1 d . .
C4 C 0.6139(4) 0.3598(3) -0.1509(3) 0.0497(5) Uani 1 d . .
O5 O 1.0202(3) -0.0513(2) -0.4351(3) 0.0597(5) Uani 1 d . .
C5 C 0.4603(5) 0.4924(4) -0.0845(4) 0.0667(8) Uani 1 d . .
H5A H 0.3785(5) 0.5292(4) -0.1389(4) 0.100 Uiso 1 calc R .
H5B H 0.5111(5) 0.5725(4) -0.0863(4) 0.100 Uiso 1 calc R .
H5C H 0.3948(5) 0.4589(4) 0.0132(4) 0.100 Uiso 1 calc R .
O6 O 0.5120(2) 0.1784(2) -0.3807(2) 0.0478(4) Uani 1 d . .
C6 C 0.7483(6) 0.2966(6) -0.0690(5) 0.0809(10) Uani 1 d . .
H6A H 0.8424(6) 0.2138(6) -0.1137(5) 0.121 Uiso 1 calc R .
H6B H 0.6854(6) 0.2612(6) 0.0289(5) 0.121 Uiso 1 calc R .
H6C H 0.8018(6) 0.3748(6) -0.0706(5) 0.121 Uiso 1 calc R .
C7 C 0.7913(3) 0.3316(2) -0.5253(2) 0.0385(4) Uani 1 d . .
H7 H 0.7416(3) 0.3101(2) -0.5903(2) 0.046 Uiso 1 calc R .
O7 O 0.1912(4) 0.2044(6) -0.3456(4) 0.1086(13) Uani 1 d . .
C8 C 0.9067(4) 0.4468(3) -0.6062(3) 0.0504(5) Uani 1 d . .
H8 H 0.9630(4) 0.4643(3) -0.5439(3) 0.060 Uiso 1 calc R .
O8 O 0.3762(7) 0.3332(4) -0.5584(5) 0.1114(13) Uani 1 d . .
O9 O 0.3859(3) 0.2103(3) -0.0531(3) 0.0721(7) Uani 1 d . .
C9 C 1.0519(5) 0.3999(4) -0.7463(4) 0.0748(10) Uani 1 d D .
H9A H 1.1534(5) 0.4449(4) -0.7724(4) 0.090 Uiso 1 calc R 1
H9B H 1.0969(5) 0.2905(4) -0.7408(4) 0.090 Uiso 1 calc R 1
C10 C 0.8335(6) 0.6042(4) -0.8017(3) 0.0696(8) Uani 1 d D .
C11 C 0.6658(10) 0.6135(7) -0.8335(7) 0.106(2) Uani 1 d . .
H11A H 0.6232(10) 0.5238(7) -0.7873(7) 0.158 Uiso 1 calc R .
H11B H 0.6946(10) 0.6215(7) -0.9356(7) 0.158 Uiso 1 calc R .
H11C H 0.5724(10) 0.7011(7) -0.7978(7) 0.158 Uiso 1 calc R .
C12 C 0.9144(13) 0.7382(8) -0.8681(6) 0.133(3) Uani 1 d . .
H12A H 1.0205(13) 0.7231(8) -0.8426(6) 0.199 Uiso 1 calc R .
H12B H 0.8262(13) 0.8284(8) -0.8331(6) 0.199 Uiso 1 calc R .
H12C H 0.9484(13) 0.7488(8) -0.9710(6) 0.199 Uiso 1 calc R .
O10 O 0.3667(6) 0.0412(4) 0.1681(3) 0.0935(9) Uani 1 d . .
O11 O 0.5072(7) -0.0624(3) -0.0615(4) 0.123(2) Uani 1 d . .
C13 C 0.9291(3) 0.0556(2) -0.5146(3) 0.0431(4) Uani 1 d . .
C14 C 1.0381(5) -0.2133(3) -0.4320(4) 0.0636(8) Uani 1 d . .
C15 C 0.8495(7) -0.2423(4) -0.3850(6) 0.0874(13) Uani 1 d . .
H15A H 0.7776(7) -0.2102(4) -0.2920(6) 0.131 Uiso 1 calc R .
H15B H 0.8618(7) -0.3487(4) -0.3797(6) 0.131 Uiso 1 calc R .
H15C H 0.7904(7) -0.1863(4) -0.4536(6) 0.131 Uiso 1 calc R .
C16 C 1.1551(7) -0.2624(4) -0.5776(6) 0.095(2) Uani 1 d . .
H16A H 1.0922(7) -0.2143(4) -0.6454(6) 0.143 Uiso 1 calc R .
H16B H 1.1797(7) -0.3705(4) -0.5712(6) 0.143 Uiso 1 calc R .
H16C H 1.2680(7) -0.2336(4) -0.6091(6) 0.143 Uiso 1 calc R .
C17 C 1.1317(13) -0.2865(6) -0.3203(9) 0.134(3) Uani 1 d . .
H17A H 1.0536(13) -0.2529(6) -0.2290(9) 0.201 Uiso 1 calc R .
H17B H 1.2443(13) -0.2578(6) -0.3497(9) 0.201 Uiso 1 calc R .
H17C H 1.1561(13) -0.3948(6) -0.3118(9) 0.201 Uiso 1 calc R .
C18 C 0.4506(5) 0.0385(5) -0.5336(5) 0.0743(9) Uani 1 d . .
H18A H 0.5674(5) 0.0406(5) -0.6060(5) 0.112 Uiso 1 calc R .
H18B H 0.3687(5) 0.0316(5) -0.5774(5) 0.112 Uiso 1 calc R .
H18C H 0.4642(5) -0.0479(5) -0.4622(5) 0.112 Uiso 1 calc R .
C19 C 0.1553(10) 0.0516(9) 0.0336(7) 0.125(3) Uani 1 d . .
H19A H 0.0668(10) 0.1261(9) 0.0932(7) 0.188 Uiso 1 calc R .
H19B H 0.1312(10) -0.0463(9) 0.0737(7) 0.188 Uiso 1 calc R .
H19C H 0.1479(10) 0.0777(9) -0.0617(7) 0.188 Uiso 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 O11 1.417(4) . ?
S1 O10 1.418(3) . ?
S1 O9 1.571(2) . ?
S1 C19 1.736(6) . ?
N1 C13 1.358(3) . ?
N1 C7 1.451(3) . ?
N1 H1 0.86 . ?
O1 C4 1.437(3) . ?
O1 C1 1.443(3) . ?
C1 C7 1.528(3) . ?
C1 C2 1.546(3) . ?
C1 H1A 0.98 . ?
S2 O7 1.409(3) . ?
S2 O8 1.421(4) . ?
S2 O6 1.583(2) . ?
S2 C18 1.738(4) . ?
C2 O6 1.445(3) . ?
C2 C3 1.518(3) . ?
C2 H2 0.98 . ?
O2 C9 1.400(6) . ?
O2 C10 1.465(5) . ?
O2A C10 1.386(4) . ?
O3 C10 1.428(4) . ?
O3 C8 1.430(3) . ?
C3 O9 1.441(3) . ?
C3 C4 1.537(4) . ?
C3 H3 0.98 . ?
O4 C13 1.208(3) . ?
C4 C6 1.521(5) . ?
C4 C5 1.529(4) . ?
O5 C13 1.349(3) . ?
O5 C14 1.473(3) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 C8 1.538(3) . ?
C7 H7 0.98 . ?
C8 C9 1.514(4) . ?
C8 H8 0.98 . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 C11 1.501(8) . ?
C10 C12 1.501(6) . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C14 C16 1.505(6) . ?
C14 C17 1.520(6) . ?
C14 C15 1.527(6) . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
