Crystallography Open Database

Information card for entry 1546042

Preview

Coordinates	1546042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H31 B2 Br O4
Calculated formula	C22 H31 B2 Br O4
SMILES	Brc1ccc([C@@](C(B2OC(C(O2)(C)C)(C)C)=C)(C)B2OC(C(O2)(C)C)(C)C)cc1
Title of publication	Enantioselective Palladium-Catalyzed Diboration of 1,1-Disubstituted Allenes
Authors of publication	Tang, Wenjun; Liu, Jiawang; Nie, Ming; Zhou, Qing-Hai; Gao, Shen; Jiang, Wenhao; Chung, Lung Wa; Ding, Kuiling
Journal of publication	Chem. Sci.
Year of publication	2017
a	11.1006 ± 0.0017 Å
b	6.9951 ± 0.001 Å
c	30.827 ± 0.005 Å
α	90°
β	94.93 ± 0.003°
γ	90°
Cell volume	2384.9 ± 0.6 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0995
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
196710 (current)	2017-05-18	cif/ Adding structures of 1546041, 1546042 via cif-deposit CGI script.	1546042.cif