Crystallography Open Database

Information card for entry 1504797

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Structure parameters

Formula	C18 H20 O2
Calculated formula	C18 H20 O2
SMILES	O1C[C@@H]2C(=O)C3=C(CCCC3)[C@]2(CC)c2c1cccc2.O1C[C@H]2C(=O)C3=C(CCCC3)[C@@]2(CC)c2c1cccc2
Title of publication	Gold-catalyzed synthesis of polycyclic enones from carbon tethered 1,3-enynyl carbonyls via tandem heteroenyne metathesis and Nazarov reaction.
Authors of publication	Jin, Tienan; Yamamoto, Yoshinori
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	14
Pages of publication	3137 - 3139
a	7.341 ± 0.003 Å
b	12.153 ± 0.004 Å
c	15.548 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1387.1 ± 0.9 Å³
Cell temperature	173.1 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.7107 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.	1504797.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504797.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504797.cif
42371	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504797 via cif-deposit CGI script.	1504797.cif