Crystallography Open Database

Information card for entry 1555097

Preview

Coordinates	1555097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Cl N3
Calculated formula	C18 H14 Cl N3
SMILES	Clc1ccc(n2nnc3c2CCC(=C3)c2ccccc2)cc1
Title of publication	Reaction engineering and photophysical studies of fully enriched C-vinyl-1,2,3-triazoles
Authors of publication	Surendra Reddy, G.; Ramachary, Dhevalapally B.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	21
Pages of publication	3620
a	14.445 ± 0.0009 Å
b	6.6377 ± 0.0003 Å
c	15.6545 ± 0.0006 Å
α	90°
β	94.414 ± 0.005°
γ	90°
Cell volume	1496.53 ± 0.13 Å³
Cell temperature	297.4 ± 0.6 K
Ambient diffraction temperature	297.4 ± 0.6 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	0.1144
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.2213
Weighted residual factors for all reflections included in the refinement	0.2595
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
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
300101 (current)	2025-06-17	cif/1: Fixing Z values and formulae	1555097.cif
238319	2019-11-24	cif/ Adding structures of 1555097, 1555098, 1555099 via cif-deposit CGI script.	1555097.cif