Crystallography Open Database

Information card for entry 7159700

Preview

Coordinates	7159700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N3 O
Calculated formula	C13 H11 N3 O
SMILES	O=C1c2c3c(ccc2)CCn2nnc(c32)CC1
Title of publication	Facile preparation of polycyclic halogen-substituted 1,2,3-triazoles by using intramolecular Huisgen cycloaddition.
Authors of publication	Kobayashi, Kazuki; Kasakura, Nozomi; Kikukawa, Seiya; Matsumoto, Shota; Karasawa, Satoru; Hata, Takeshi
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	48
Pages of publication	9610 - 9615
a	9.0182 ± 0.0005 Å
b	13.7411 ± 0.0004 Å
c	9.4416 ± 0.0005 Å
α	90°
β	118.495 ± 0.007°
γ	90°
Cell volume	1028.27 ± 0.11 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.0456
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
288894 (current)	2024-01-06	cif/ Updating files of 7159699, 7159700, 7159701 Original log message: Adding full bibliography for 7159699--7159701.cif.	7159700.cif
287853	2023-11-29	cif/ Adding structures of 7159699, 7159700, 7159701 via cif-deposit CGI script.	7159700.cif