Crystallography Open Database

Information card for entry 1541914

1541913 << 1541914 >> 1541915

Preview

Coordinates	1541914.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	'4-ethyl-5-hydroxy-4-(-2-hydroxy-3-methylbut-3 -en-2-yl)-1,2,3-oxathiazepane 2,2-dioxide'
Formula	C11 H21 N O5 S
Calculated formula	C11 H21 N O5 S
SMILES	S1(=O)(=O)OCC[C@@H](O)[C@](N1)([C@](O)(C)C(=C)C)CC
Title of publication	Diastereoselective Synthesis of the Aminocyclitol Core of Jogyamycin via an Allene Aziridination Strategy.
Authors of publication	Gerstner, Nels C.; Adams, Christopher S.; Grigg, R. David; Tretbar, Maik; Rigoli, Jared W.; Schomaker, Jennifer M.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	284 - 287
a	7.4335 ± 0.0015 Å
b	12.118 ± 0.002 Å
c	14.438 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1300.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
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
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175821 (current)	2016-02-04	cif/ Updating files of 1541913, 1541914 Original log message: Adding full bibliography for 1541913--1541914.cif.	1541914.cif
173665	2016-01-08	cif/ Adding structures of 1541914 via cif-deposit CGI script.	1541914.cif