Crystallography Open Database

Information card for entry 4115422

Preview

Coordinates	4115422.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	aplydactone
Chemical name	(1R,3S,6S,8R,11S)-8-bromo-3,7,7-trimethyltetracyclo[4.4.2.01,6.03,11] dodecan-4-one
Formula	C15 H21 Br O
Calculated formula	C15 H21 Br O
SMILES	Br[C@@H]1CC[C@@]23[C@@]4(C1(C)C)CC(=O)[C@@](C2)([C@@H]3C4)C
Title of publication	Aplydactone, a New Sesquiterpenoid with an Unprecedented Carbon Skeleton from the Sea Hare Aplysia dactylomela, and Its Cargill-Like Rearrangement
Authors of publication	Sergey N. Fedorov; Oleg S. Radchenko; Larisa K. Shubina; Anatoly I. Kalinovsky; Andrey V. Gerasimenko; Dmitry Y. Popov; Valentin A. Stonik
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	504 - 505
a	7.1894 ± 0.0011 Å
b	12.3968 ± 0.0019 Å
c	7.6376 ± 0.0011 Å
α	90°
β	93.202 ± 0.003°
γ	90°
Cell volume	679.64 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0288
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
178925 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/54.	4115422.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115422.cif
68937	2012-11-27	cif/ Adding structures of 4115422 via cif-deposit CGI script.	4115422.cif