Crystallography Open Database

Information card for entry 4514144

Preview

Coordinates	4514144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N5 O
Calculated formula	C15 H17 N5 O
SMILES	n1nc2n(C(C(=O)NC32CCCCC3)c2ccccc2)n1
Title of publication	Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction.
Authors of publication	Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander
Journal of publication	ACS combinatorial science
Year of publication	2017
Journal volume	19
Journal issue	5
Pages of publication	343 - 350
a	6.9311 ± 0.0004 Å
b	19.6495 ± 0.0009 Å
c	10.2901 ± 0.0005 Å
α	90°
β	104.068 ± 0.005°
γ	90°
Cell volume	1359.4 ± 0.12 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1096
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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