Crystallography Open Database

Information card for entry 2244004

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Structure parameters

Chemical name	2-Amino-8-thia-1,5-diazaspiro[4,5]dec-1-en-5-ium chloride monohydrate
Formula	C7 H16 Cl N3 O S
Calculated formula	C7 H16 Cl N3 O S
SMILES	[Cl-].S1CC[N+]2(N=C(N)CC2)CC1.O
Title of publication	Redetermination of the structure of 2-amino-8-thia-1,5-diazaspiro[4,5]dec-1-en-5-ium chloride monohydrate
Authors of publication	Kayukova, Lyudmila A.; Yergaliyeva, Elmira M.; Vologzhanina, Anna V.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	2
a	11.0924 ± 0.0004 Å
b	10.1898 ± 0.0004 Å
c	19.6434 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2220.28 ± 0.15 Å³
Cell temperature	295 ± 0.2 K
Ambient diffraction temperature	295 ± 0.2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
272001 (current)	2022-01-12	cif/ hkl/ Adding structures of 2244003, 2244004 via cif-deposit CGI script.	2244004.cif 2244004.hkl