Crystallography Open Database

Information card for entry 4027300

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Structure parameters

Formula	C14 H22 O4
Calculated formula	C14 H22 O4
SMILES	O=C1C(=C(OC(C)C)[C@](OC(C)C)([C@H]1C)C=C)O.O=C1C(=C(OC(C)C)[C@@](OC(C)C)([C@@H]1C)C=C)O
Title of publication	Selective "One-Pot" Synthesis of Functionalized Cyclopentenones
Authors of publication	Teresa Varea; Ana Alcalde; Carolina López de Dicastillo; Carmen Ramírez de Arellano; Fernando P. Cossío; Gregorio Asensio
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6327 - 6331
a	8.4511 ± 0.0017 Å
b	9.701 ± 0.0019 Å
c	9.863 ± 0.002 Å
α	65.48 ± 0.03°
β	86.54 ± 0.03°
γ	75.41 ± 0.03°
Cell volume	711.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0572
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	4027300.cif
178452	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 4/02/73.	4027300.cif
81376	2013-04-15	cif/ Adding structures of 4027300 via cif-deposit CGI script.	4027300.cif