Crystallography Open Database

Information card for entry 7224594

Preview

Structure parameters

Formula	C13 H15 N5
Calculated formula	C13 H15 N5
SMILES	N12CCC[C@H]1Cn1nnnc1[C@H]2c1ccccc1
Title of publication	Synthesis of Decahydropyrrolo[1,2-a]tetrazolo[1, 5-d]pyrazines via Strecker Reaction and Intramolecular [3+2] Cycloaddition
Authors of publication	Afraj, Shakil N.; Chen, Chinpiao; Lee, Gene-Hsiang
Journal of publication	RSC Adv.
Year of publication	2016
a	10.2273 ± 0.0006 Å
b	10.6788 ± 0.0007 Å
c	11.1734 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1220.31 ± 0.13 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224594.cif
178163	2016-03-12	cif/ Adding structures of 7224594 via cif-deposit CGI script.	7224594.cif