Crystallography Open Database

Information card for entry 4030931

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Structure parameters

Formula	C11 H11 Br O3
Calculated formula	C11 H11 Br O3
SMILES	Brc1ccc2O/C(=C\COC)C(O)c2c1
Title of publication	Enantioselective Syntheses of Spiroketals via a Tandem Reaction of Cu(I) -Catalyzed Cycloetherification and H-Bond-induced [4 + 2] Cyclization.
Authors of publication	Tian, Tian; Li, Liqi; Xue, Jijun; Zhang, Jie; Li, Ying
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Pages of publication	150407100357003
a	11.7748 ± 0.0008 Å
b	5.8863 ± 0.0003 Å
c	17.0638 ± 0.001 Å
α	90°
β	110.044 ± 0.007°
γ	90°
Cell volume	1111.06 ± 0.12 Å³
Cell temperature	294.29 ± 0.1 K
Ambient diffraction temperature	294.29 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030931.cif
178488	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/09.	4030931.cif
135119	2015-04-08	cif/ Adding structures of 4030931 via cif-deposit CGI script.	4030931.cif