Crystallography Open Database

Information card for entry 7152453

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Structure parameters

Formula	C7 H9 F O3
Calculated formula	C7 H9 F O3
SMILES	C1(=O)C=C([C@@H](O)[C@@H](O)[C@H]1F)C
Title of publication	Structure, stereochemistry and synthesis of enantiopure cyclohexenone cis-diol bacterial metabolites derived from phenols.
Authors of publication	Boyd, Derek R.; Sharma, Narain D.; Malone, John F.; McIntyre, Peter B. A.; Stevenson, Paul J.; Allen, Christopher C. R.; Kwit, Marcin; Gawronski, Jacek
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	30
Pages of publication	6217 - 6229
a	4.641 ± 0.002 Å
b	10.535 ± 0.003 Å
c	15.936 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	779.2 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0547
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7152453.cif
180310	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24.	7152453.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152453.cif
64386	2012-08-12	cif/ Adding structures of 7152453, 7152454, 7152455 via cif-deposit CGI script.	7152453.cif