Crystallography Open Database

Information card for entry 1513117

Preview

Coordinates	1513117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 Br O4
Calculated formula	C17 H17 Br O4
SMILES	Br/C=C1/[C@@H]2Cc3ccccc3[C@H]1C(C2)(C(=O)OC)C(=O)OC.Br/C=C1/[C@H]2Cc3ccccc3[C@@H]1C(C2)(C(=O)OC)C(=O)OC
Title of publication	Lewis acids promoted formal intramolecular [3 + 2] parallel and cross-cycloadditions of cyclopropane 1,1-diesters with allenes.
Authors of publication	Wang, Zhenjun; Ren, Jun; Wang, Zhongwen
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	5682 - 5685
a	12.112 ± 0.005 Å
b	8.925 ± 0.004 Å
c	15.461 ± 0.007 Å
α	90°
β	109.235 ± 0.004°
γ	90°
Cell volume	1578 ± 1.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 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	0.0298
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	1513117.cif
91706	2013-12-13	cif/ Adding structures of 1513113, 1513114, 1513115, 1513116, 1513117 via cif-deposit CGI script.	1513117.cif