Information card for entry 2007408

Structure parameters

• Chemical name: 3,4,4a,5,6,7,8,8a-octahydro-8a-hydroperoxy-2-quinolone
• Formula: C9 H15 N O3
• Calculated formula: C9 H15 N O3
• SMILES: O=C1N[C@]2(OO)CCCC[C@@H]2CC1.O=C1N[C@@]2(OO)CCCC[C@H]2CC1
• Title of publication: 3,4,4a,5,6,7,8,8a-Octahydro-8a-hydroxy-2-quinolone and its 8a-Hydroperoxy Derivative
• Authors of publication: Stefano Alini; Attilio Citterio; Alessandra Farina; Maria Cristina Fochi; Luciana Malpezzi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 1000 - 1003
• a: 6.912 ± 0.001 Å
• b: 10.905 ± 0.002 Å
• c: 12.848 ± 0.002 Å
• α: 90°
• β: 102.62 ± 0.01°
• γ: 90°
• Cell volume: 945 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.055
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No