Crystallography Open Database

Information card for entry 4102216

Preview

Coordinates	4102216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 Br O
Calculated formula	C12 H15 Br O
SMILES	Brc1ccc(C[C@@H]2[C@@H](O)CCC2)cc1
Title of publication	Highly Enantioselective Hydrogenation of α-Arylmethylene Cycloalkanones Catalyzed by Iridium Complexes of Chiral Spiro Aminophosphine Ligands
Authors of publication	Jian-Bo Xie; Jian-Hua Xie; Xiao-Yan Liu; Wei-Ling Kong; Shen Li; Qi-Lin Zhou
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	4538 - 4539
a	5.2487 ± 0.001 Å
b	9.0689 ± 0.0018 Å
c	23.581 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1122.5 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 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	0.0404
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4102216.html