Crystallography Open Database

Information card for entry 7116312

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Structure parameters

Formula	C15 H22 O2
Calculated formula	C15 H22 O2
SMILES	O1C(=O)CC[C@@]2([C@]31[C@H](CCC2)C(=C)CCC3)C
Title of publication	Concise synthesis of the tricyclic skeleton of crotobarin and crotogoudin via a gold-catalyzed cycloisomerization reaction
Authors of publication	Yinliang Guo; Qiang Liu; Yanxing Jia
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	889
a	6.9058 ± 0.0015 Å
b	12.139 ± 0.002 Å
c	15.599 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1307.7 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1283
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116312.cif
180277	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63.	7116312.cif
129537	2015-01-12	cif/ Adding structures of 7116312 via cif-deposit CGI script.	7116312.cif