Crystallography Open Database

Information card for entry 1570533

Preview

Coordinates	1570533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N2 O
Calculated formula	C20 H18 N2 O
SMILES	o1nc(c2ccc(cc2)C(C)(C)C)cc1c1ccc(cc1)C#N
Title of publication	Electrochemical assembly of isoxazoles <i>via</i> a four-component domino reaction.
Authors of publication	Zhao, Yuanyuan; Li, Xinyue; Homölle, Simon L; Wang, Bin; Ackermann, Lutz
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	3
Pages of publication	1117 - 1122
a	6.00483 ± 0.00006 Å
b	7.13118 ± 0.0001 Å
c	37.8376 ± 0.0004 Å
α	90°
β	91.6595 ± 0.0009°
γ	90°
Cell volume	1619.58 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0451
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
289430 (current)	2024-02-04	cif/ Updating files of 1570533 Original log message: Adding full bibliography for 1570533.cif.	1570533.cif
288226	2023-12-12	cif/ Adding structures of 1570533 via cif-deposit CGI script.	1570533.cif