Crystallography Open Database

Information card for entry 1547059

Preview

Coordinates	1547059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Br O5
Calculated formula	C18 H15 Br O5
SMILES	Brc1ccc(cc1)C[C@@]1(C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@]2(C(=O)O1)O)C
Title of publication	Catalytic Asymmetric Desymmetrization of Cyclopentendiones via Diels-Alder Reaction of 3-Hydroxy-2-pyrones: Construction of Multifunctional Bridged Tricyclic Lactones.
Authors of publication	Shi, Li-Min; Dong, Wu-Wei; Tao, Hai-Yan; Dong, Xiu-Qin; Wang, Chun-Jiang
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	17
Pages of publication	4532 - 4535
a	6.5833 ± 0.0014 Å
b	9.956 ± 0.002 Å
c	24.64 ± 0.005 Å
α	90°
β	95.324 ± 0.004°
γ	90°
Cell volume	1608 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0552
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
200568 (current)	2017-09-12	cif/ Adding structures of 1547059 via cif-deposit CGI script.	1547059.cif