Crystallography Open Database

Information card for entry 1516153

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Structure parameters

Formula	C11 H11 Br O3
Calculated formula	C11 H11 Br O3
SMILES	COc1ccc(c(c1)[C@@H]1[C@@H](C)OC1=O)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	12.06 ± 0.002 Å
b	12.066 ± 0.002 Å
c	14.641 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2130.5 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0528
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516153.cif
176729	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.	1516153.cif
119336	2014-07-05	cif/ Updating files of 1516152, 1516153, 1516154 Original log message: Adding full bibliography for 1516152--1516154.cif.	1516153.cif
114028	2014-05-21	cif/ Adding structures of 1516153 via cif-deposit CGI script.	1516153.cif