Crystallography Open Database

Information card for entry 7160319

Preview

Coordinates	7160319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N O5
Calculated formula	C15 H13 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	6.9407 ± 0.0004 Å
b	23.6776 ± 0.0012 Å
c	8.0529 ± 0.0005 Å
α	90°
β	91.765 ± 0.002°
γ	90°
Cell volume	1322.78 ± 0.13 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 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	0.027
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
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.	7160319.cif
297024	2025-01-01	cif/ Adding structures of 7160318, 7160319, 7160320, 7160321 via cif-deposit CGI script.	7160319.cif