Crystallography Open Database

Information card for entry 1542318

Preview

Coordinates	1542318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 O2
Calculated formula	C20 H32 O2
SMILES	[C@@H]12C[C@@H]3C(=C)[C@H](CC[C@]3(CC[C@@]3([C@](CC1)(C)O3)C2(C)C)C)O
Title of publication	Accessing low-oxidation state taxanes: is taxadiene-4(5)-epoxide on the taxol biosynthetic pathway?
Authors of publication	Barton, Naomi A.; Marsh, Benjamin J.; Lewis, William; Narraidoo, Nathalie; Seymour, Graham B.; Fray, Rupert; Hayes, Christopher J.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	5
Pages of publication	3102
a	11.1378 ± 0.0003 Å
b	11.3745 ± 0.0002 Å
c	13.5667 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1718.72 ± 0.07 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0397
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182623 (current)	2016-05-06	cif/ Updating files of 1542318 Original log message: Adding full bibliography for 1542318.cif.	1542318.cif
175135	2016-01-27	cif/ Adding structures of 1542318 via cif-deposit CGI script.	1542318.cif