Crystallography Open Database

Information card for entry 1516152

Preview

Coordinates	1516152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Br O3
Calculated formula	C16 H13 Br O3
SMILES	COc1ccc(c(c1)[C@H]1C(=O)O[C@H]1c1ccccc1)Br
Title of publication	Role of Ortho-Substituents on Rhodium-Catalyzed Asymmetric Synthesis of β-Lactones by Intramolecular C-H Insertions of Aryldiazoacetates.
Authors of publication	Fu, Liangbing; Wang, Hengbin; Davies, Huw M. L.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	3036 - 3039
a	7.952 ± 0.002 Å
b	12.184 ± 0.004 Å
c	14.721 ± 0.004 Å
α	90°
β	92.596 ± 0.004°
γ	90°
Cell volume	1424.8 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0672
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	1516152.cif
119336	2014-07-05	cif/ Updating files of 1516152, 1516153, 1516154 Original log message: Adding full bibliography for 1516152--1516154.cif.	1516152.cif
114027	2014-05-21	cif/ Adding structures of 1516152 via cif-deposit CGI script.	1516152.cif