Information card for entry 2010815

Structure parameters

• Chemical name: 6-tert-butyl-2-(4-methylphenyl)-7-phenyl-5-oxa-2,6-diazaspiro[3.4]octan-1-one
• Formula: C22 H26 N2 O2
• Calculated formula: C22 H26 N2 O2
• SMILES: C1(=O)N(C[C@@]21ON([C@H](C2)c1ccccc1)C(C)(C)C)c1ccc(cc1)C.C1(=O)N(C[C@]21ON([C@@H](C2)c1ccccc1)C(C)(C)C)c1ccc(cc1)C
• Title of publication: Two 5-oxa-2,6-diazaspiro[3.4]octan-1-one derivatives from the [3+2] cycloaddition of methylenelactams with nitrones
• Authors of publication: Chiaroni, Angèle; Riche, Claude; Rigolet, Séverinne; Mélot, Jean-Marie; Vebrel, Joel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 473 - 474
• a: 6.272 ± 0.002 Å
• b: 10.687 ± 0.003 Å
• c: 15.327 ± 0.004 Å
• α: 103.39 ± 0.02°
• β: 87.79 ± 0.03°
• γ: 95.62 ± 0.02°
• Cell volume: 994.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.212
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for all reflections: 0.304
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections: 0.966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No