Crystallography Open Database

Information card for entry 7159748

Preview

Coordinates	7159748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 N4 O
Calculated formula	C18 H14 N4 O
SMILES	O=C1N(c2ccccc2)C=C(n2nnc(c12)c1ccccc1)C
Title of publication	A transition-metal-free azide–alkyne cycloaddition/hydroamination cascade reaction for the construction of triazole-fused piperazin-2-ones
Authors of publication	Qiu, Kongxi; Wu, Kaifu; Ma, Haowen; Ao, Yunlin; Zhou, Wei; Cai, Qian
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2024
Journal volume	22
Journal issue	6
Pages of publication	1176 - 1180
a	5.5266 ± 0.0001 Å
b	12.2496 ± 0.0003 Å
c	21.7057 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1469.45 ± 0.06 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
290259 (current)	2024-03-04	cif/ Updating files of 7159748 Original log message: Adding full bibliography for 7159748.cif.	7159748.cif
288694	2024-01-05	cif/ Adding structures of 7159748 via cif-deposit CGI script.	7159748.cif