Crystallography Open Database

Information card for entry 1512143

Preview

Coordinates	1512143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H31 N3 O5
Calculated formula	C17 H31 N3 O5
SMILES	NC1N([C@@H](C[NH+]=1)[C@H](C(=O)[O-])CCC=C(C)C)C(=O)OC(C)(C)C.OC
Title of publication	Guanidine Alkaloids from Plumbago zeylanica.
Authors of publication	Cong, Hai-Jian; Zhang, Shu-Wei; Shen, Yu; Zheng, Yong; Huang, Yu-Jie; Wang, Wen-Qiong; Leng, Ying; Xuan, Li-Jiang
Journal of publication	Journal of natural products
Year of publication	2013
Journal volume	76
Journal issue	7
Pages of publication	1351 - 1357
a	19.4525 ± 0.0004 Å
b	6.8143 ± 0.0002 Å
c	14.9925 ± 0.0004 Å
α	90°
β	90.914 ± 0.001°
γ	90°
Cell volume	1987.08 ± 0.09 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512143.cif
87854	2013-08-27	cif/ Adding structures of 1512143 via cif-deposit CGI script.	1512143.cif