Crystallography Open Database

Information card for entry 1503689

Preview

Coordinates	1503689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 N0 O7
Calculated formula	C12 H18 O7
SMILES	O1[C@H]([C@H]2O[C@@H]3[C@@H](CC(=O)O[C@@H]3C)[C@H]2C1=O)[C@H](O)C.O
Title of publication	Lactones from Angiopteris caudatiformis.
Authors of publication	Yu, Yong-Ming; Yang, Jun-Shan; Peng, Chao-Zhong; Caer, Valerie; Cong, Pu-Zhu; Zou, Zhong-Mei; Lu, Yang; Yang, Shi-Ying; Gu, Yu-Cheng
Journal of publication	Journal of natural products
Year of publication	2009
Journal volume	72
Journal issue	5
Pages of publication	921 - 924
a	5.481 ± 0.001 Å
b	9.784 ± 0.001 Å
c	24.207 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1298.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.039
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1503689.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503689.cif
38988	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503689 via cif-deposit CGI script.	1503689.cif