Crystallography Open Database

Information card for entry 1517916

Preview

Coordinates	1517916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H13 N3 O
Calculated formula	C9 H13 N3 O
SMILES	O=C/C=C/c1nnn(c1)CCCC
Title of publication	Conversion of 2-Furylcarbinols with Alkyl or Aryl Azides to Highly Functionalized 1,2,3-Triazoles via Cascade Formal [3 + 2] Cycloaddition/Ring-Opening.
Authors of publication	Guo, Jiawei; Yu, Binxun; Wang, Ya-Nan; Duan, Dongyu; Ren, Li-Li; Gao, Ziwei; Gou, Jing
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5088 - 5091
a	31.114 ± 0.003 Å
b	31.114 ± 0.003 Å
c	5.4546 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	4573 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3
Hall space group symbol	-R 3
Residual factor for all reflections	0.1174
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.167
Weighted residual factors for all reflections included in the refinement	0.1962
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517916.cif
124601	2014-10-06	cif/ Adding structures of 1517916 via cif-deposit CGI script.	1517916.cif