Crystallography Open Database

Information card for entry 7158346

Preview

Coordinates	7158346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 N3
Calculated formula	C20 H13 N3
SMILES	N#CC(=C\1[C@@H]2[C@H](C(=C[C@H]1C=CC=C2)C#N)c1ccccc1)\C#N
Title of publication	[6 + 3] Annulations of Morita-Baylis-Hillman carbonates and dicyanoheptafulvene.
Authors of publication	Jia, Ruo-Ling; Liu, Qing-Ling; Yang, Long-Wei; Deng, Shi; Song, Yang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	45
Pages of publication	9867 - 9871
a	19.2668 ± 0.0006 Å
b	10.713 ± 0.0004 Å
c	7.8156 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1613.18 ± 0.09 Å³
Cell temperature	295.7 ± 0.4 K
Ambient diffraction temperature	295.7 ± 0.4 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
271225 (current)	2021-12-07	cif/ Updating files of 7158346 Original log message: Adding full bibliography for 7158346.cif.	7158346.cif
270138	2021-10-29	cif/ Adding structures of 7158346 via cif-deposit CGI script.	7158346.cif