Crystallography Open Database

Information card for entry 1558006

Preview

Coordinates	1558006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 N O3 S2
Calculated formula	C13 H17 N O3 S2
SMILES	S1[C@@H]2[C@@H]3O[C@H]([C@@H]2SC1)[C@@H]1[C@H]3C(=O)N(C1=O)CCCC
Title of publication	2,6-exo-8,12-exo-10-Butyl-13-oxa-3,5-dithia-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione
Authors of publication	Aitken, R. Alan; Fotherby, Fiona M.; Slawin, Alexandra M. Z.
Journal of publication	Molbank
Year of publication	2020
Journal volume	2020
Journal issue	2
Pages of publication	M1123
a	4.7803 ± 0.0002 Å
b	25.1943 ± 0.0014 Å
c	11.434 ± 0.0006 Å
α	90°
β	92.369 ± 0.005°
γ	90°
Cell volume	1375.89 ± 0.12 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1406
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251753 (current)	2020-05-05	cif/ Adding structures of 1558006 via cif-deposit CGI script.	1558006.cif