Crystallography Open Database

Information card for entry 1517915

Preview

Coordinates	1517915.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Br N3 O
Calculated formula	C13 H12 Br N3 O
SMILES	Brc1ccc(cc1)Cn1cc(/C=C/C(=O)C)nn1
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	8.6857 ± 0.0004 Å
b	5.5312 ± 0.0003 Å
c	26.9976 ± 0.0015 Å
α	90°
β	95.174 ± 0.005°
γ	90°
Cell volume	1291.74 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1277
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	1517915.cif
124600	2014-10-06	cif/ Adding structures of 1517915 via cif-deposit CGI script.	1517915.cif