Information card for entry 2224721

Structure parameters

• Chemical name: <i>Tert</i>-butyl 3-oxo-2,3,4,5,6,7-hexahydro-1<i>H</i>- pyrazolo[4,3-<i>c</i>]pyridine-5-carboxylate
• Formula: C11 H17 N3 O3
• Calculated formula: C11 H17 N3 O3
• SMILES: O(C(=O)N1CCC2NNC(=O)C=2C1)C(C)(C)C
• Title of publication: <i>Tert</i>-butyl 3-oxo-2,3,4,5,6,7-hexahydro-1<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridine-5-carboxylate
• Authors of publication: Shahani, Tara; Fun, Hoong-Kun; Ragavan, R. Venkat; Vijayakumar, V.; Sarveswari, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o142 - o143
• a: 18.625 ± 0.0012 Å
• b: 6.0893 ± 0.0005 Å
• c: 10.7414 ± 0.0007 Å
• α: 90°
• β: 104.1 ± 0.004°
• γ: 90°
• Cell volume: 1181.51 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0733
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes