Information card for entry 1506313

Structure parameters

• Chemical name: (3S,5R,6S)-2,6,7-Trimethyl-5-phenyl-1,4-dioxa-7-azaspiro[2.5]octan-8-one
• Formula: C14 H17 N O3
• Calculated formula: C14 H17 N O3
• SMILES: O1[C@@H](C)[C@]21O[C@@H]([C@@H](N(C2=O)C)C)c1ccccc1
• Title of publication: Enantioselective synthesis of functionalized medium-sized oxacycles.
• Authors of publication: Pansare, Sunil V.; Adsool, Vikrant A.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 25
• Pages of publication: 5897 - 5899
• a: 8.6454 ± 0.0012 Å
• b: 10.7876 ± 0.0017 Å
• c: 13.704 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1278.1 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No