Crystallography Open Database

Information card for entry 4033191

Preview

Coordinates	4033191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 B N3
Calculated formula	C20 H22 B N3
SMILES	[B@@H](=C1N(C=CN1C)C)(C#N)c1c2CCCCc2cc2ccccc12
Title of publication	N-Heterocyclic Carbene Boranes are Hydrogen Donors in Masamune-Bergman Reactions of Benzo[3,4]cyclodec-3-ene-1,5-diynes.
Authors of publication	Watanabe, Takashi; Geib, Steven J.; Curran, Dennis P.; Taniguchi, Tsuyoshi
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13034 - 13042
a	8.1392 ± 0.0005 Å
b	12.5325 ± 0.0008 Å
c	17.0339 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1737.5 ± 0.2 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 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	0.1102
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204794 (current)	2018-01-06	cif/ Updating files of 4033189, 4033190, 4033191 Original log message: Adding full bibliography for 4033189--4033191.cif.	4033191.cif
203450	2017-11-23	cif/ Adding structures of 4033189, 4033190, 4033191 via cif-deposit CGI script.	4033191.cif