Crystallography Open Database

Information card for entry 4111269

Preview

Coordinates	4111269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H33 O6
Calculated formula	C24 H34 O6
SMILES	O1CC2=C3[C@](CC[C@H]2OC(=O)C)(CC[C@]2([C@@H]([C@H](OC(=O)C)C(=O)[C@H]2[C@H]13)C(C)C)C)C
Title of publication	Total Synthesis of (-)-Heptemerone B and (-)-Guanacastepene E
Authors of publication	Aubry K. Miller; Chambers C. Hughes; Joshua J. Kennedy-Smith; Stefan N. Gradl; Dirk Trauner
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	17057 - 17062
a	8.31 ± 0.001 Å
b	26.062 ± 0.003 Å
c	10.237 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2217.1 ± 0.4 Å³
Cell temperature	171.2 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	0.0676
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for all reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0468
Goodness-of-fit parameter for all reflections included in the refinement	1.467
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111269.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111269.cif
60794	2012-06-18	cif/ Adding structures of 4111269 via cif-deposit CGI script.	4111269.cif