Information card for entry 2012274

Structure parameters

• Chemical name: 3-(4-methylpiperazino)-5-nitro-1H-indazole methanol hemisolvate water hemisolvate
• Formula: C12.5 H18 N5 O3
• Calculated formula: C12.5 H18 N5 O3
• SMILES: [nH]1nc(c2cc(ccc12)N(=O)=O)N1CCN(CC1)C.O.OC
• Title of publication: Azole. 47. Über 3-Thiomorpholino- und 3-(4-Methylpiperazino)-5-nitroindazole
• Authors of publication: Gzella, Andrzej; Wrzeciono, Urszula
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1189 - 1191
• a: 7.3742 ± 0.0011 Å
• b: 12.1765 ± 0.0013 Å
• c: 16.6356 ± 0.0016 Å
• α: 78.65 ± 0.009°
• β: 84.958 ± 0.01°
• γ: 74.596 ± 0.011°
• Cell volume: 1410.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes