Crystallography Open Database

Information card for entry 4027567

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Structure parameters

Formula	C16 H22 O5
Calculated formula	C16 H22 O5
SMILES	O(C(=O)[C@]1(OC(=O)C)C(=O)C=C2C(CCC[C@]12C)(C)C)C.O(C(=O)[C@@]1(OC(=O)C)C(=O)C=C2C(CCC[C@@]12C)(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	12.2137 ± 0.0013 Å
b	6.9492 ± 0.0008 Å
c	37.007 ± 0.004 Å
α	90°
β	96.598 ± 0.002°
γ	90°
Cell volume	3120.2 ± 0.6 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	0.1013
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	4027567.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.	4027567.cif
81651	2013-04-15	cif/ Adding structures of 4027567 via cif-deposit CGI script.	4027567.cif