Crystallography Open Database

Information card for entry 4033189

Preview

Coordinates	4033189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 B N2
Calculated formula	C19 H23 B N2
SMILES	[BH2](=C1N(C=CN1C)C)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	14.829 ± 0.002 Å
b	7.658 ± 0.001 Å
c	16.225 ± 0.002 Å
α	90°
β	114.477 ± 0.009°
γ	90°
Cell volume	1676.9 ± 0.4 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2706
Residual factor for significantly intense reflections	0.0916
Weighted residual factors for significantly intense reflections	0.219
Weighted residual factors for all reflections included in the refinement	0.288
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4033189.cif
203450	2017-11-23	cif/ Adding structures of 4033189, 4033190, 4033191 via cif-deposit CGI script.	4033189.cif