Information card for entry 2015162

Structure parameters

• Common name: N-methylisatin-3-semicarbazone
• Chemical name: 1-methylindole-2,3-dione 3-semicarbazone
• Formula: C10 H10 N4 O2
• Calculated formula: C10 H10 N4 O2
• SMILES: O=C(N)N/N=C1/c2ccccc2N(C1=O)C
• Title of publication: Isatin 3-semicarbazone and 1-methylisatin 3-semicarbazone
• Authors of publication: Pelosi, G.; Pelizzi, C.; Belicchi Ferrari, M.; Rodríguez Argüelles, M.C.; Vieito, C.; Sanmartín, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o589 - o592
• a: 3.984 ± 0.002 Å
• b: 20.93 ± 0.006 Å
• c: 12.122 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1010.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes