Crystallography Open Database

Information card for entry 7160318

Preview

Coordinates	7160318.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	PR-9
Formula	C15 H15 N O5
Calculated formula	C15 H15 N O5
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	6.1434 ± 0.0001 Å
b	10.1986 ± 0.0002 Å
c	11.1002 ± 0.0002 Å
α	90°
β	94.627 ± 0.001°
γ	90°
Cell volume	693.21 ± 0.02 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0298
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	7160318.cif
297024	2025-01-01	cif/ Adding structures of 7160318, 7160319, 7160320, 7160321 via cif-deposit CGI script.	7160318.cif