Crystallography Open Database

Information card for entry 4119842

4119841 << 4119842 >> 4119843

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Structure parameters

Formula	C10 H9 Br O4
Calculated formula	C10 H9 Br O4
SMILES	Br/C=C1/OC(=O)[C@](C1)(C(=O)OC)CC#C
Title of publication	Enantioselective, Desymmetrizing Bromolactonization of Alkynes
Authors of publication	Michael Wilking; Christian Mück-Lichtenfeld; Constantin G. Daniliuc; Ulrich Hennecke
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	8133 - 8136
a	9.3846 ± 0.0003 Å
b	9.3846 ± 0.0003 Å
c	10.7179 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	817.47 ± 0.06 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119842.cif
178969	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/98.	4119842.cif
104027	2014-03-10	cif/ Adding structures of 4119842 via cif-deposit CGI script.	4119842.cif