Crystallography Open Database

Information card for entry 1542524

Preview

Coordinates	1542524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 Br O2
Calculated formula	C15 H13 Br O2
SMILES	Brc1ccc(cc1)[C@H]1C(=CC(=C[C@@H]1C)C=O)C=O
Title of publication	Oxadendralenes in asymmetric organocatalysis for the construction of tetrahydroisochromenes
Authors of publication	Hammer, Niels; Leth, Lars A.; Stiller, Julian; Jensen, Magnus E.; Jørgensen, Karl Anker
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	6
Pages of publication	3649
a	6.1506 ± 0.0018 Å
b	7.564 ± 0.002 Å
c	28.362 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1319.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185132 (current)	2016-08-07	cif/ Updating files of 1542521, 1542522, 1542523, 1542524, 1542525, 1542526 Original log message: Adding full bibliography for 1542521--1542526.cif.	1542524.cif
176706	2016-02-18	cif/ Adding structures of 1542521, 1542522, 1542523, 1542524, 1542525, 1542526 via cif-deposit CGI script.	1542524.cif