Crystallography Open Database

Information card for entry 1557131

Preview

Coordinates	1557131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5 D N2
Calculated formula	C6 H5 D N2
SMILES	N1C=C(C(C=C1)[2H])C#N
Title of publication	An umpolung approach to the hydroboration of pyridines: a novel and efficient synthesis of N-H 1,4-dihydropyridines
Authors of publication	Yang, Huan; Zhang, Li; Zhou, Fei-Yu; Jiao, Lei
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	3
Pages of publication	742 - 747
a	6.0431 ± 0.0002 Å
b	13.3857 ± 0.0004 Å
c	14.3592 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1161.53 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1497
Weighted residual factors for all reflections included in the refinement	0.1598
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257419 (current)	2020-10-06	cif/ Updating files of 1557131 Original log message: Adding full bibliography for 1557131.cif.	1557131.cif
247106	2020-01-23	cif/ Adding structures of 1557131 via cif-deposit CGI script.	1557131.cif