Crystallography Open Database

Information card for entry 1514511

Preview

Coordinates	1514511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 O6
Calculated formula	C28 H40 O6
SMILES	[C@@]12(C=C[C@H](C[C@@]1([C@@H]1[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@]([C@H]2CC(=C(C(=O)O2)C)C)(C)O)C)O1)O)O)C
Title of publication	Withanolide A: synthesis and structural requirements for neurite outgrowth
Authors of publication	Liffert, Raphael; Hoecker, Johannes; Jana, Chandan K.; Woods, Tom M.; Burch, Patrick; Jessen, Henning J.; Neuburger, Markus; Gademann, Karl
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	7
Pages of publication	2851
a	11.3881 ± 0.001 Å
b	13.7611 ± 0.0013 Å
c	15.9461 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2499 ± 0.4 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0593
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for all reflections	0.0673
Weighted residual factors for significantly intense reflections	0.0419
Weighted residual factors for all reflections included in the refinement	0.0405
Goodness-of-fit parameter for all reflections included in the refinement	1.1096
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.	1514511.cif
110167	2014-04-18	cif/ Adding structures of 1514511 via cif-deposit CGI script.	1514511.cif