Crystallography Open Database

Information card for entry 4518182

Preview

Coordinates	4518182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H15 Cl O
Calculated formula	C8 H15 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	6.2973 ± 0.0002 Å
b	5.2861 ± 0.0002 Å
c	12.6948 ± 0.0005 Å
α	90°
β	93.567 ± 0.003°
γ	90°
Cell volume	421.77 ± 0.03 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4518182.cif