Crystallography Open Database

Information card for entry 4514149

Preview

Coordinates	4514149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H17 N5 O
Calculated formula	C10 H17 N5 O
SMILES	O=C1NC(CC)(CC)c2n(nnn2)C1(C)C
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	11.5385 ± 0.0004 Å
b	13.156 ± 0.0004 Å
c	17.7901 ± 0.0004 Å
α	77.4 ± 0.002°
β	89.452 ± 0.002°
γ	64.277 ± 0.003°
Cell volume	2363.18 ± 0.14 Å³
Cell temperature	130.05 ± 0.1 K
Ambient diffraction temperature	130.05 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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