Crystallography Open Database

Information card for entry 1540527

Preview

Coordinates	1540527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H21 N3 O5
Calculated formula	C11 H21 N3 O5
SMILES	O[C@]12N3C(=[NH+]C(C2)(C)C)NC[C@H]3[C@@H](C1)C(=O)[O-].O.O
Title of publication	Plantadeprate A, a Tricyclic Monoterpene Zwitterionic Guanidium, and Related Derivatives from the Seeds of Plantago depressa.
Authors of publication	Zheng, Xiu-Mian; Meng, Fan-Wang; Geng, Fang; Qi, Meng; Luo, Cheng; Yang, Li; Wang, Zheng-Tao
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	11
Pages of publication	2822 - 2826
a	5.6679 ± 0.0001 Å
b	13.4355 ± 0.0002 Å
c	18.1813 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1384.53 ± 0.04 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 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	0.0293
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
170806 (current)	2015-12-06	cif/ Updating files of 1540527 Original log message: Adding full bibliography for 1540527.cif.	1540527.cif
170274	2015-11-14	cif/ Adding structures of 1540527 via cif-deposit CGI script.	1540527.cif