Crystallography Open Database

Information card for entry 4111726

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Coordinates	4111726.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(+)-verticillyl p-iodobenzoate
Chemical name	(1S,3E,7E,11S,12S)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca- 3,7-dien-12-yl 4-iodobenzoate
Formula	C27 H37 I O2
Calculated formula	C27 H37 I O2
SMILES	[C@@H]12C/C=C(/CC/C=C(/CC[C@H]([C@@](CC1)(C)OC(=O)c1ccc(cc1)I)C2(C)C)C)C
Title of publication	Taxadiene Synthase-Catalyzed Cyclization of 6-Fluorogeranylgeranyl Diphosphate to 7-Fluoroverticillenes
Authors of publication	Yinghua Jin; David C. Williams; Rodney Croteau; Robert M. Coates
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	7834 - 7842
a	7.51 ± 0.003 Å
b	15.122 ± 0.006 Å
c	21.737 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	2468.6 ± 1.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
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	0.0682
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0532
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	0.88
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4111726.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111726.cif
63330	2012-07-26	cif/ Adding structures of 4111726 via cif-deposit CGI script.	4111726.cif