Crystallography Open Database

Information card for entry 7228944

Preview

Coordinates	7228944.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3aR,5aR,7aS,E)-2,3a,6,6-tetramethyl-3a,4,5,5a,6,7,7a,9,10,10a-decahydro-8H-cyclobuta[6,7]cyclonona[1,2-d]oxazol-8-one oxime
Formula	C16 H26 N2 O2
Calculated formula	C16 H26 N2 O2
SMILES	O1C(=N[C@]2([C@H]1CC/C(=N\O)[C@@H]1[C@H](C(C1)(C)C)CC2)C)C
Title of publication	Exploring sesquiterpene alkaloid-like scaffolds via Beckmann-transannular remodelling of beta-caryophyllene
Authors of publication	Ma, Shuang-Jiang; Yu, Jie; Fan, Hua-Fang; Li, Zi-Han; Zhang, An-Ling; Zhang, Qiang
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	64
Pages of publication	40510
a	8.954 ± 0.0004 Å
b	8.9365 ± 0.0005 Å
c	10.4047 ± 0.0005 Å
α	90°
β	99.97 ± 0.003°
γ	90°
Cell volume	819.98 ± 0.07 Å³
Cell temperature	296 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199851 (current)	2017-08-19	cif/ Adding structures of 7228944, 7228945 via cif-deposit CGI script.	7228944.cif