Crystallography Open Database

Information card for entry 4518184

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Structure parameters

Formula	C10 H16 O2
Calculated formula	C10 H16 O2
SMILES	O=C1C(CC(=O)[C@@H]([C@H]1C)C)(C)C
Title of publication	Multienzymatic Stereoselective Reduction of Tetrasubstituted Cyclic Enones to Halohydrins with Three Contiguous Stereogenic Centers
Authors of publication	Venturi, Silvia; Brenna, Elisabetta; Colombo, Danilo; Fraaije, Marco W.; Gatti, Francesco G.; Macchi, Piero; Monti, Daniela; Trajkovic, Milos; Zamboni, Emilio
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	13050 - 13057
a	6.1266 ± 0.0001 Å
b	8.4858 ± 0.0002 Å
c	18.3913 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	956.15 ± 0.03 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0516
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4518184.cif
258602	2020-10-27	cif/ Adding structures of 4518181, 4518182, 4518183, 4518184 via cif-deposit CGI script.	4518184.cif