Information card for entry 1516454

Structure parameters

• Formula: C9 H9 N O3
• Calculated formula: C9 H9 N O3
• SMILES: OC1c2c(c(N(=O)=O)ccc2)CC1
• Title of publication: Development of a Practical Synthesis of an Aminoindanol-Derived M1 Agonist†
• Authors of publication: Hansen, Marvin M.; Borders, Sandra S. K.; Clayton, Marcella T.; Heath, Perry C.; Kolis, Stanley P.; Larsen, Samuel D.; Linder, Ryan J.; Reutzel-Edens, Susan M.; Smith, Justin C.; Tameze, Shella L.; Ward, Jeffrey A.; Weigel, Leland O.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2009
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 198
• a: 16.163 ± 0.01 Å
• b: 8.953 ± 0.005 Å
• c: 22.95 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3321 ± 3 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.0974
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1504316
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No