Information card for entry 2010814

Structure parameters

• Chemical name: 7-benzoyl-2-(4-methoxyphenyl)-6-phenyl-5-oxa-2,6-diazaspiro[3.4]octan-1-one
• Formula: C25 H22 N2 O4
• Calculated formula: C25 H22 N2 O4
• SMILES: C1(=O)N(C[C@@]21ON([C@H](C2)C(=O)c1ccccc1)c1ccccc1)c1ccc(cc1)OC.C1(=O)N(C[C@]21ON([C@@H](C2)C(=O)c1ccccc1)c1ccccc1)c1ccc(cc1)OC
• 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: 9.368 ± 0.005 Å
• b: 19.776 ± 0.007 Å
• c: 11.484 ± 0.008 Å
• α: 90°
• β: 101.92 ± 0.04°
• γ: 90°
• Cell volume: 2082 ± 2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections: 1.013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes