Crystallography Open Database

Information card for entry 2100998

Preview

Coordinates	2100998.cif
Original IUCr paper	HTML

Structure parameters

Formula	C9 H12 N2 O5 S
Calculated formula	C9 H12 N2 O5 S
SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1csc(n1)C(=O)N
Title of publication	Solid-state and solution conformations of isotiazofurin: crystallographic, computational and ^1^H NMR studies
Authors of publication	Li, H.; Kennedy, S. D.; Goldstein, B. M.
Journal of publication	Acta Crystallographica Section B
Year of publication	1993
Journal volume	49
Journal issue	4
Pages of publication	729 - 738
a	6.733 ± 0.001 Å
b	6.831 ± 0.001 Å
c	24.486 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1126.2 ± 0.3 Å³
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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