Crystallography Open Database

Information card for entry 4518181

Preview

Coordinates	4518181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H13 Cl O
Calculated formula	C7 H13 Cl O
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	5.24 ± 0.0001 Å
b	6.2805 ± 0.0001 Å
c	23.9605 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	788.54 ± 0.03 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0507
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
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
258602 (current)	2020-10-27	cif/ Adding structures of 4518181, 4518182, 4518183, 4518184 via cif-deposit CGI script.	4518181.cif