Crystallography Open Database

Information card for entry 1557287

Preview

Coordinates	1557287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 N2 O3
Calculated formula	C25 H22 N2 O3
SMILES	O1CC(=C(c2ccccc2)C(CC=C(c2ccccc2)C1)(C#N)C#N)C(=O)OCC
Title of publication	Regiodivergent construction of medium-sized heterocycles from vinylethylene carbonates and allylidenemalononitriles
Authors of publication	Zhang, Xiang; Li, Xiang; Li, Jun-Long; Wang, Qi-Wei; Zou, Wen-Lin; Liu, Yan-Qing; Jia, Zhi-Qiang; Peng, Fu; Han, Bo
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	11
Pages of publication	2888 - 2894
a	9.0919 ± 0.0005 Å
b	9.9836 ± 0.0005 Å
c	11.7719 ± 0.0005 Å
α	90°
β	95.822 ± 0.005°
γ	90°
Cell volume	1063.02 ± 0.09 Å³
Cell temperature	296.6 ± 0.3 K
Ambient diffraction temperature	296.6 ± 0.3 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1433
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
257408 (current)	2020-10-06	cif/ Updating files of 1557287, 1557288, 1557289 Original log message: Adding full bibliography for 1557287--1557289.cif.	1557287.cif
250252	2020-04-05	cif/ Updating files of 1557287, 1557288, 1557289 Original log message: Adding full bibliography for 1557287--1557289.cif.	1557287.cif
248018	2020-02-11	cif/ Adding structures of 1557287, 1557288, 1557289 via cif-deposit CGI script.	1557287.cif