Information card for entry 2311544

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 ų
• 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 Fobs: No