Crystallography Open Database

Information card for entry 4514146

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Structure parameters

Formula	C17 H20 N6 O
Calculated formula	C17 H20 N6 O
SMILES	O=C1NC(CC)(c2n(nnn2)C1Cc1c[nH]c2ccccc12)CC
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	9.3572 ± 0.0014 Å
b	14.6849 ± 0.0012 Å
c	12.2349 ± 0.0017 Å
α	90°
β	110.771 ± 0.017°
γ	90°
Cell volume	1571.9 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.1515
Residual factor for significantly intense reflections	0.1095
Weighted residual factors for significantly intense reflections	0.2831
Weighted residual factors for all reflections included in the refinement	0.321
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514146.cif
197215	2017-06-04	cif/ Adding structures of 4514146 via cif-deposit CGI script.	4514146.cif