Information card for entry 4032754

Structure parameters

• Formula: C17 H22 O4
• Calculated formula: C17 H22 O4
• SMILES: O(CC)C(=O)[C@@H]1[C@@]2(C(=C[C@](C1)([C@]1(OC1)C2=O)C)C)CC=C.O=C(OCC)[C@H]1[C@]2(C(=C[C@@]([C@@]3(OC3)C2=O)(C)C1)C)CC=C
• 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: 20.0478 ± 0.0004 Å
• b: 7.17097 ± 0.00013 Å
• c: 21.1937 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3046.85 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No