Crystallography Open Database

Information card for entry 7056394

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Structure parameters

Formula	C15 H16 N4 O4
Calculated formula	C15 H16 N4 O4
SMILES	O(Cn1nc(nc1C(=O)N)C#Cc1ccc(OC)cc1)CCO
Title of publication	Acyclonucleosides Bearing Coplanar Arylethynyltriazole Nucleobases: Synthesis, Structural Analysis and Biological Evaluation
Authors of publication	Chen, Mimi; Zhou, Zhengwei; Suo, Yaxiong; Li, Mengyao; Yao, Jianhua; Peng, Ling; Xia, Yi
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	16
Pages of publication	8509 - 8519
a	17.568 ± 0.0009 Å
b	9.9977 ± 0.0005 Å
c	8.8328 ± 0.0005 Å
α	90°
β	104.264 ± 0.006°
γ	90°
Cell volume	1503.56 ± 0.14 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0803
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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