Crystallography Open Database

Information card for entry 1504194

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Structure parameters

Formula	C15 H22 O3
Calculated formula	C15 H22 O3
SMILES	O(C(=O)[C@]12CCC(=O)C([C@H]1CCC(=C2)C)(C)C)C.O(C(=O)[C@@]12CCC(=O)C([C@@H]1CCC(=C2)C)(C)C)C
Title of publication	A novel cis-selective cyclohexanone annulation as the key step of a total synthesis of the sesquiterpene isoacanthodoral.
Authors of publication	Hampel, Thomas; Brückner, Reinhard
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	21
Pages of publication	4842 - 4845
a	8.8984 ± 0.0006 Å
b	9.621 ± 0.0004 Å
c	16.7771 ± 0.001 Å
α	89.599 ± 0.004°
β	85.959 ± 0.003°
γ	85.973 ± 0.004°
Cell volume	1429.2 ± 0.14 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1097
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504194.cif
176729	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.	1504194.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504194.cif
39485	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504194 via cif-deposit CGI script.	1504194.cif