Crystallography Open Database

Information card for entry 4514147

Preview

Coordinates	4514147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N6 O3
Calculated formula	C18 H22 N6 O3
SMILES	O=C(OCc1ccccc1)N1CCC2(NC(=O)C(n3nnnc23)(C)C)CC1
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	9.5857 ± 0.0002 Å
b	14.8105 ± 0.0002 Å
c	13.4801 ± 0.0002 Å
α	90°
β	110.159 ± 0.002°
γ	90°
Cell volume	1796.52 ± 0.06 Å³
Cell temperature	122.1 ± 0.3 K
Ambient diffraction temperature	122.1 ± 0.3 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	0.0386
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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