Crystallography Open Database

Information card for entry 4134523

Preview

Structure parameters

Formula	C14 H16 B N3 O2
Calculated formula	C14 H16 B N3 O2
SMILES	[BH2](=C1N(C=CN1C)C)C1C(=CCC2=C1COC2=O)C#N
Title of publication	1,4-Hydroboration Reactions of Electron-Poor Aromatic Rings by N-Heterocyclic Carbene Boranes.
Authors of publication	Dai, Wen; Geib, Steven J.; Curran, Dennis P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	7.4387 ± 0.0003 Å
b	14.1565 ± 0.0006 Å
c	13.7009 ± 0.0006 Å
α	90°
β	101.908 ± 0.002°
γ	90°
Cell volume	1411.74 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0454
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.687
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134523.cif
249657	2020-03-25	cif/ Adding structures of 4134523 via cif-deposit CGI script.	4134523.cif