Information card for entry 2012273

Structure parameters

• Chemical name: 5-Nitro-3-thiomorpholino-1H-indazole
• Formula: C11 H12 N4 O2 S
• Calculated formula: C11 H12 N4 O2 S
• SMILES: [nH]1nc(c2cc(ccc12)N(=O)=O)N1CCSCC1
• 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: 4.3897 ± 0.0008 Å
• b: 10.4102 ± 0.001 Å
• c: 25.829 ± 0.003 Å
• α: 90°
• β: 91.166 ± 0.012°
• γ: 90°
• Cell volume: 1180.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes