Crystallography Open Database

Information card for entry 1515662

Preview

Coordinates	1515662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Br O
Calculated formula	C16 H15 Br O
SMILES	BrC[C@](C(=O)c1ccccc1)(c1ccccc1)C
Title of publication	Enantioselective bromination/semipinacol rearrangement for the synthesis of β-bromoketones containing an all-α-carbon quaternary center
Authors of publication	Li, Hui; Zhang, Fu-Min; Tu, Yong-Qiang; Zhang, Qing-Wei; Chen, Zhi-Min; Chen, Zhi-Hua; Li, Jian
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	9
Pages of publication	1839
a	12.363 ± 0.005 Å
b	6.388 ± 0.003 Å
c	17.867 ± 0.008 Å
α	90°
β	98.728 ± 0.004°
γ	90°
Cell volume	1394.7 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0925
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	0.935
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
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.	1515662.cif
111896	2014-04-28	cif/ Adding structures of 1515662 via cif-deposit CGI script.	1515662.cif