Crystallography Open Database

Information card for entry 4027566

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Structure parameters

Formula	C14 H20 O4
Calculated formula	C14 H20 O4
SMILES	O(C(=O)C#C[C@@H](O)[C@]12O[C@@]2(CCCC1(C)C)C)C
Title of publication	Mechanistic and Sterochemical Insights on the Pt-Catalyzed Rearrangement of Oxiranylpropargylic Esters to Cyclopentenones
Authors of publication	Adán B. González-Pérez; Belén Vaz; Olalla Nieto Faza; Ángel R. de Lera
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8733 - 8743
a	6.579 ± 0.002 Å
b	8.691 ± 0.003 Å
c	12.535 ± 0.005 Å
α	90°
β	97.438 ± 0.007°
γ	90°
Cell volume	710.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027566.cif
178454	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027566.cif
81650	2013-04-15	cif/ Adding structures of 4027566 via cif-deposit CGI script.	4027566.cif