Information card for entry 7155270

Structure parameters

• Chemical name: 9-Methyl-1-oxa-7,8-diazaspiro[4.4]nona-3,8-dien-6-one
• Formula: C7 H8 N2 O2
• Calculated formula: C7 H8 N2 O2
• SMILES: O1C2(C(=NNC2=O)C)C=CC1
• Title of publication: Reactions of 1,2-diaza-1,3-butadienes with propargyl alcohol as an approach to novel bi-heterocyclic systems.
• Authors of publication: De Crescentini, L.; Perrulli, F. R.; Favi, G.; Santeusanio, S.; Giorgi, G.; Attanasi, O. A.; Mantellini, F.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 37
• Pages of publication: 8674 - 8678
• a: 6.4408 ± 0.0008 Å
• b: 16.415 ± 0.002 Å
• c: 6.882 ± 0.0007 Å
• α: 90°
• β: 93.991 ± 0.01°
• γ: 90°
• Cell volume: 725.84 ± 0.15 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: 0.0724
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No