Information card for entry 2201843

Structure parameters

• Chemical name: (5S*,6R*,7R*,9R*)-1-Benzyl-7,9-dimethyl-8-oxo-1- azaspiro[4.4]nonane-6-carbonitrile
• Formula: C18 H22 N2 O
• Calculated formula: C18 H22 N2 O
• SMILES: [C@]12(CCCN2Cc2ccccc2)[C@@H]([C@H](C(=O)[C@@H]1C)C)C#N.[C@@]12(CCCN2Cc2ccccc2)[C@H]([C@@H](C(=O)[C@H]1C)C)C#N
• Title of publication: (5<i>S</i>*,6<i>R</i>*,7<i>R</i>*,9<i>R</i>*)-1-Benzyl-7,9-dimethyl-8-oxo-1-azaspiro[4.4]nonane-6-carbonitrile
• Authors of publication: Gravestock, David; McKenzie, Jean M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o63 - o65
• a: 10.543 ± 0.003 Å
• b: 10.614 ± 0.004 Å
• c: 14.57 ± 0.003 Å
• α: 90°
• β: 93.68 ± 0.02°
• γ: 90°
• Cell volume: 1627.1 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.2873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes