Crystallography Open Database

Information card for entry 2311544

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Structure parameters

Chemical name	3,6,6-Trimethyl-4-oxo-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1<i>H</i>-indazol-7-aminium chloride monohydrate
Formula	C15 H21 Cl N4 O2
Calculated formula	C15 H21 Cl N4 O2
SMILES	[Cl-].O=C1c2c(n(nc2C)c2ncccc2)C([NH3+])C(C)(C)C1.O
Title of publication	Crystal structure of 3,6,6-trimethyl-4-oxo-1-(pyridin-2-yl)-4,5,6,7-tetra-hydro-1<i>H</i>-indazol-7-aminium chloride and its monohydrate.
Authors of publication	Mishnev, Anatoly; Mengots, Alvis; Turks, Māris
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1931 - 1936
a	10.1855 ± 0.0002 Å
b	7.4951 ± 0.0002 Å
c	20.7961 ± 0.0004 Å
α	90°
β	100.545 ± 0.001°
γ	90°
Cell volume	1560.79 ± 0.06 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	5
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	0.0529
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311544.cif
245969	2019-12-25	cif/ Adding structures of 2311543, 2311544 via cif-deposit CGI script.	2311544.cif