Information card for entry 1516455

Structure parameters

• Formula: C9 H9 N O3
• Calculated formula: C9 H9 N O3
• SMILES: O=N(=O)c1cc2c(cc1)CCC2O
• 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: 16.038 ± 0.012 Å
• b: 14.67 ± 0.011 Å
• c: 15.634 ± 0.012 Å
• α: 90°
• β: 116.362 ± 0.011°
• γ: 90°
• Cell volume: 3296 ± 4 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2507
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1504317
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No