Crystallography Open Database

Information card for entry 1541913

1541912 << 1541913 >> 1541914

Preview

Coordinates	1541913.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-((4S,5R)-5-((tert-butyldimethylsilyl)oxy)-4-ethynyl-2,2-dioxido- 1,2,3-oxathiazepan-4-yl)ethanone
Formula	C14 H25 N O5 S Si
Calculated formula	C14 H25 N O5 S Si
SMILES	S1(=O)(=O)N[C@@](C#C)([C@H](O[Si](C(C)(C)C)(C)C)CCO1)C(=O)C.S1(=O)(=O)N[C@](C#C)([C@@H](O[Si](C(C)(C)C)(C)C)CCO1)C(=O)C
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	16.204 ± 0.003 Å
b	10.0147 ± 0.0017 Å
c	11.186 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1815.2 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 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.	1541913.cif
173664	2016-01-08	cif/ Adding structures of 1541913 via cif-deposit CGI script.	1541913.cif