Crystallography Open Database

Information card for entry 4517705

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Structure parameters

Formula	C13 H17 N3 O2
Calculated formula	C13 H17 N3 O2
SMILES	c1ccccc1C(CO)n1nnc(c1)C(C)(C)O
Title of publication	Cu(II)-Hydrazide Coordination Compound Supported on Silica Gel as an Efficient and Recyclable Heterogeneous Catalyst for Green Click Synthesis of β-Hydroxy-1,2,3-triazoles in Water
Authors of publication	Emami, Marzieh; Bikas, Rahman; Noshiranzadeh, Nader; Kozakiewicz, Anna; Lis, Tadeusz
Journal of publication	ACS Omega
Year of publication	2020
a	5.7635 ± 0.0013 Å
b	24.996 ± 0.006 Å
c	8.917 ± 0.002 Å
α	90°
β	97.92 ± 0.02°
γ	90°
Cell volume	1272.4 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.2462
Residual factor for significantly intense reflections	0.0938
Weighted residual factors for significantly intense reflections	0.1592
Weighted residual factors for all reflections included in the refinement	0.2273
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517705.cif
252357	2020-05-27	cif/ Adding structures of 4517705 via cif-deposit CGI script.	4517705.cif