Crystallography Open Database

Information card for entry 1503957

Preview

Coordinates	1503957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H34 B N
Calculated formula	C20 H34 B N
SMILES	[NH2]([B]12CC3(C[C@H](C[C@H](C3)C1)C2)C)C12CC3CC(C1)CC(C2)C3
Title of publication	Design of bicyclic and cage boron compounds based on allylboration of acetylenes with allyldichloroboranes.
Authors of publication	Erdyakov, Sergey Yu; Ignatenko, Anatolii V.; Potapova, Tamara V.; Lyssenko, Konstantin A.; Gurskii, Mikhail E.; Bubnov, Yuri N.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	13
Pages of publication	2872 - 2875
a	11.2017 ± 0.0017 Å
b	13.174 ± 0.002 Å
c	13.299 ± 0.002 Å
α	66.3 ± 0.003°
β	79.906 ± 0.003°
γ	72.084 ± 0.003°
Cell volume	1706.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.14
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.1643
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503957.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503957.cif
39215	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503957 via cif-deposit CGI script.	1503957.cif