Crystallography Open Database

Information card for entry 1514306

Preview

Coordinates	1514306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 Br O4
Calculated formula	C15 H15 Br O4
SMILES	Brc1ccc(cc1)[C@]12OC(=O)[C@H]1CC[C@H]2C(=O)OCC
Title of publication	Catalytic Kinetic Resolution of a Dynamic Racemate: Highly Stereoselective β-Lactone Formation by N-Heterocyclic Carbene Catalysis.
Authors of publication	Johnston, Ryne C.; Cohen, Daniel T.; Eichman, Chad C.; Scheidt, Karl A.; Cheong, Paul Ha-Yeon
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2014
Journal volume	5
Journal issue	5
Pages of publication	1974 - 1982
a	5.3717 ± 0.0003 Å
b	18.0674 ± 0.0008 Å
c	29.3071 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2844.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0868
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	0.929
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514306.cif
121562	2014-08-08	cif/ Updating files of 1514306, 1514307 Original log message: Adding full bibliography for 1514306--1514307.cif.	1514306.cif
109273	2014-04-10	cif/ Adding structures of 1514306, 1514307 via cif-deposit CGI script.	1514306.cif