Crystallography Open Database

Information card for entry 1545092

Preview

Coordinates	1545092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Br O2
Calculated formula	C16 H15 Br O2
SMILES	Brc1cccc(C2=C([C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)C(=O)O)c1
Title of publication	Neutral chiral cyclopentadienyl Ru(ii)Cl catalysts enable enantioselective [2+2]-cycloadditions
Authors of publication	Kossler, D.; Cramer, N.
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	1862
a	19.2401 ± 0.0006 Å
b	7.48163 ± 0.00017 Å
c	19.9656 ± 0.0006 Å
α	90°
β	104.461 ± 0.003°
γ	90°
Cell volume	2782.94 ± 0.14 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193750 (current)	2017-03-05	cif/ Updating files of 1545092, 1545093 Original log message: Adding full bibliography for 1545092--1545093.cif.	1545092.cif
190762	2017-01-20	cif/ Adding structures of 1545092, 1545093 via cif-deposit CGI script.	1545092.cif