Crystallography Open Database

Information card for entry 7159047

Preview

Coordinates	7159047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N3 O
Calculated formula	C13 H13 N3 O
SMILES	O1C(=CC(C=C1/C=C/N(C)C)=C(C#N)C#N)C
Title of publication	A novel strategy for the functionalization and design of 4-methylene-4<i>H</i>-pyran merocyanines <i>via</i> enamination and 1,8-conjugate addition.
Authors of publication	Obydennov, Dmitrii L.; Simbirtseva, Alena E.; Shirinkin, Alexander S.; Kornev, Mikhail Y.; Sosnovskikh, Vyacheslav Y.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	3
Pages of publication	600 - 620
a	9.3597 ± 0.0008 Å
b	18.0931 ± 0.0015 Å
c	7.444 ± 0.0008 Å
α	90°
β	96.26 ± 0.008°
γ	90°
Cell volume	1253.1 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1391
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1681
Weighted residual factors for all reflections included in the refinement	0.2367
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283493 (current)	2023-05-05	cif/ Updating files of 7159047 Original log message: Adding full bibliography for 7159047.cif.	7159047.cif
280015	2022-12-23	cif/ Adding structures of 7159047 via cif-deposit CGI script.	7159047.cif