Crystallography Open Database

Information card for entry 7160321

Preview

Coordinates	7160321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O3
Calculated formula	C13 H13 N O3
Title of publication	Spirocyclic iridoid alkaloids from <i>Plumeria rubra</i>.
Authors of publication	Gao, Xin-Hua; Zhou, Bin; Zimbres, Flavia M.; Zhang, Zai-Yong; Cassera, Maria B.; Zhao, Jin-Xin; Yue, Jian-Min
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	4
Pages of publication	960 - 966
a	8.4661 ± 0.0002 Å
b	8.8867 ± 0.0002 Å
c	15.5541 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1170.22 ± 0.05 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
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	0.0298
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299087 (current)	2025-04-05	cif/ Updating files of 7160318, 7160319, 7160320, 7160321 Original log message: Adding full bibliography for 7160318--7160321.cif.	7160321.cif
297024	2025-01-01	cif/ Adding structures of 7160318, 7160319, 7160320, 7160321 via cif-deposit CGI script.	7160321.cif