Crystallography Open Database

Information card for entry 4105607

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Structure parameters

Formula	C17 H24 O3
Calculated formula	C17 H24 O3
SMILES	CC(=O)O[C@H]1C=C([C@H]2C(=O)[C@]31[C@H](CC[C@@H]3C2(C)C)C)C.CC(=O)O[C@@H]1C=C([C@@H]2C(=O)[C@@]31[C@@H](CC[C@H]3C2(C)C)C)C
Title of publication	An Oxidative Dearomatization-Induced [5 + 2] Cascade Enabling the Syntheses of α-Cedrene, α-Pipitzol, and sec-Cedrenol
Authors of publication	Jason C. Green; Thomas R. R. Pettus
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	1603 - 1608
a	8.8538 ± 0.0011 Å
b	10.9367 ± 0.0014 Å
c	16.39 ± 0.002 Å
α	90°
β	101.059 ± 0.003°
γ	90°
Cell volume	1557.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0979
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1557
Goodness-of-fit parameter for all reflections included in the refinement	1.422
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4105607.cif
178802	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/56.	4105607.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105607.cif
52366	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105607 via cif-deposit CGI script.	4105607.cif