Crystallography Open Database

Information card for entry 1516154

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Structure parameters

Formula	C10 H9 Br O3
Calculated formula	C10 H9 Br O3
SMILES	Brc1c(cc(OC)cc1)[C@H]1C(=O)OC1
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	6.2085 ± 0.0015 Å
b	5.3383 ± 0.0012 Å
c	15.239 ± 0.004 Å
α	90°
β	95.715 ± 0.004°
γ	90°
Cell volume	502.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 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	0.0378
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1516154.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.	1516154.cif
119336	2014-07-05	cif/ Updating files of 1516152, 1516153, 1516154 Original log message: Adding full bibliography for 1516152--1516154.cif.	1516154.cif
114029	2014-05-21	cif/ Adding structures of 1516154 via cif-deposit CGI script.	1516154.cif