Information card for entry 4032560

Structure parameters

• Formula: C20 H24 N4 O4
• Calculated formula: C20 H24 N4 O4
• SMILES: O=N(=O)c1c(N/N=C\2[C@@]34C(=C[C@](C[C@H]4C[C@@H](C3)C)(C)C2)C)ccc(N(=O)=O)c1.O=N(=O)c1c(N/N=C\2[C@]34C(=C[C@@](C[C@@H]4C[C@H](C3)C)(C)C2)C)ccc(N(=O)=O)c1
• Title of publication: Cycloaddition of Spiroepoxycyclohexa-2,4-dienones, Radical Cyclization and 1,3-Acyl Shift in Excited State: Aromatics to Sterpuren-4-one.
• Authors of publication: Sahu, Raghaba; Singh, Vishwakarma
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 12
• Pages of publication: 6268 - 6278
• a: 17.3 ± 0.004 Å
• b: 7.8692 ± 0.001 Å
• c: 16.258 ± 0.003 Å
• α: 90°
• β: 117.18 ± 0.03°
• γ: 90°
• Cell volume: 1968.9 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1646
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No