Crystallography Open Database

Information card for entry 1549031

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Structure parameters

Formula	C16 H16 N4 O
Calculated formula	C16 H16 N4 O
SMILES	CN(C)c1ccc(cc1)n1cc(c2ccc(cc2)O)nn1
Title of publication	Fluorescence of Hydroxyphenyl-Substituted "Click" Triazoles.
Authors of publication	Meisner, Quinton J.; Accardo, Joseph V.; Hu, Guoxiang; Clark, Ronald J.; Jiang, De-En; Zhu, Lei
Journal of publication	The journal of physical chemistry. A
Year of publication	2018
Journal volume	122
Journal issue	11
Pages of publication	2956 - 2973
a	6.812 ± 0.0006 Å
b	22.167 ± 0.002 Å
c	9.4317 ± 0.0008 Å
α	90°
β	91.2974 ± 0.001°
γ	90°
Cell volume	1423.8 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 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	0.0428
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1549031.cif
227639	2019-11-12	cif/ Updating files of 1549031, 1549032 Original log message: Adding full bibliography for 1549031--1549032.cif.	1549031.cif
206867	2018-03-10	cif/ Adding structures of 1549031 via cif-deposit CGI script.	1549031.cif