Crystallography Open Database

Information card for entry 4027171

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Structure parameters

Formula	C22 H25 N3 O6
Calculated formula	C22 H25 N3 O6
SMILES	n1(nnc(c1)c1ccccc1OCC(=O)OCC)c1ccccc1OCC(=O)OCC
Title of publication	A 1,4-Diphenyl-1,2,3-Triazole-Based β-Turn Mimic Constructed by Click Chemistry
Authors of publication	Chun-Fang Wu; Xin Zhao; Wen-Xian Lan; Chunyang Cao; Jin-Tao Liu; Xi-Kui Jiang; Zhan-Ting Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4261 - 4270
a	8.1755 ± 0.0011 Å
b	24.597 ± 0.003 Å
c	10.5038 ± 0.0014 Å
α	90°
β	96.984 ± 0.003°
γ	90°
Cell volume	2096.6 ± 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	0.1157
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1687
Weighted residual factors for all reflections included in the refinement	0.1925
Goodness-of-fit parameter for all reflections included in the refinement	0.928
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027171.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027171.cif
81239	2013-04-14	cif/ Adding structures of 4027171 via cif-deposit CGI script.	4027171.cif