Information card for entry 7129907

Structure parameters

• Formula: C20 H14 N2 O2
• Calculated formula: C20 H14 N2 O2
• SMILES: c12c(cccc1)[nH]cc2[C@@H]1[C@]2(C(=O)C=C1)c1c(cccc1)NC2=O.c12c(cccc1)[nH]cc2[C@H]1[C@@]2(C(=O)C=C1)c1c(cccc1)NC2=O
• Title of publication: Quaternary Carbon Construction through Piancatelli Rearrangement: Easy Access to Spirocyclopentenones
• Authors of publication: Solanke, Pooja R.; Cinsani, Radhika; Nayani, Kiranmai; Mainkar, Prathama S.; Chandrasekhar, Srivari
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 6.574 ± 0.0007 Å
• b: 8.6042 ± 0.0006 Å
• c: 14.8471 ± 0.0008 Å
• α: 102.836 ± 0.003°
• β: 101.585 ± 0.008°
• γ: 99.182 ± 0.009°
• Cell volume: 783.6 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0852
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No