Information card for entry 2017497

Structure parameters

• Common name: Granisetron
• Chemical name: 1-methyl-<i>N</i>-(9-methyl-9-azabicyclo[3.3.1]nonan-7-yl)indazole- 3-carboxamide
• Formula: C18 H24 N4 O
• Calculated formula: C18 H24 N4 O
• SMILES: c12ccccc1c(C(=O)NC1C[C@H]3CCC[C@@H](C1)N3C)nn2C
• Title of publication: Granisetron, an antiemetic drug, and its cobalt complex
• Authors of publication: Ravikumar, Krishnan; Sridhar, Balasubramanian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: m35 - m39
• a: 13.793 ± 0.0012 Å
• b: 13.5544 ± 0.0012 Å
• c: 17.9574 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3357.2 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes