science

1. 1. Space Group 77
General
Origin COD-4025692
Name 1-deoxy-5-thio-D-mannopyrano-3,6-lactone
Bibliographic data
Author(s) Thanikachalam Gunasundari, Srinivasan Chandrasekaran
Publication
title
Enantioselective and Protecting Group-Free Synthesis of 1-Deoxythionojirimycin, 1-
Deoxythiomannojirimycin, and 1-Deoxythiotalonojirimycin
Phase data
Space-group P 42 (77) - tetragonal
Cell
a=9.0100(4) Å c=8.8021(5) Å
c/a=0.9769
V=714.56(6) Å3
Z=4
Atomic parameters
Atom Ox. Wyck. Site S.O.F. x/a y/b z/c U [Å2
]
S1 4d 1 0.18360(6) 0.35905(6) 0.45298(8)
O1 4d 1 0.3624(2) 0.43452(19) 0.8700(2)
H1 4d 1 0.32240 0.51620 0.87000 0.0610
O2 4d 1 0.13075(17) 0.19939(18) 0.78887(17)
O3 4d 1 -0.08328(18) 0.1802(2) 0.6634(2)
O4 4d 1 0.42599(18) 0.12894(18) 0.5193(2)
H4 4d 1 0.44630 0.04980 0.47830 0.0680
C1 4d 1 0.3390(2) 0.3640(2) 0.7262(3)
H1A 4d 1 0.43400 0.36170 0.67220 0.0330
C2 4d 1 0.2881(2) 0.2036(2) 0.7504(3)
H2 4d 1 0.34740 0.15530 0.82960 0.0350
C3 4d 1 0.0496(2) 0.1830(2) 0.6597(3)
C4 4d 1 0.1540(2) 0.1733(2) 0.5259(3)
H4A 4d 1 0.11680 0.10580 0.44730 0.0340
C5 4d 1 0.2297(2) 0.4512(2) 0.6307(3)
H5A 4d 1 0.27150 0.54800 0.60850 0.0390
H5B 4d 1 0.13940 0.46640 0.68880 0.0390
C6 4d 1 0.2935(2) 0.1138(2) 0.6020(3)
H6 4d 1 0.27860 0.00860 0.62590 0.0370

2. Axis A

3. Axis B

4. 2. Space group 5