Crystallography Open Database

Information card for entry 1518388

Preview

Coordinates	1518388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 O4
Calculated formula	C21 H30 O4
SMILES	OC(=O)CC[C@@]1(O[C@@H](C2=C1C(=O)[C@H]1[C@@H](CC[C@@H]1C)[C@@H]2C)C=C(C)C)C
Title of publication	Unraveling the metabolic pathway in Leucosceptrum canum by isolation of new defensive leucosceptroid degradation products and biomimetic model synthesis.
Authors of publication	Luo, Shi-Hong; Hugelshofer, Cedric L.; Hua, Juan; Jing, Shu-Xi; Li, Chun-Huan; Liu, Yan; Li, Xiao-Nian; Zhao, Xu; Magauer, Thomas; Li, Sheng-Hong
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	6416 - 6419
a	10.142 ± 0.002 Å
b	10.495 ± 0.002 Å
c	36.579 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	3893.5 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.1577
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1487
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
182022 (current)	2016-04-12	cif/1 Fixing some Z values and formulae	1518388.cif
176729	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.	1518388.cif
131521	2015-02-08	cif/ Updating files of 1518388 Original log message: Adding full bibliography for 1518388.cif.	1518388.cif
128464	2014-12-07	cif/ Adding structures of 1518388 via cif-deposit CGI script.	1518388.cif