Information card for entry 2215690

Structure parameters

• Common name: 1,2 dihydrocedrelone
• Chemical name: 7-furan-3-yl-6-hydroxy-4,4,8,10,13-pentamethyl-1,8,9,10,11,12,13,15,16,17- decahydro-2H,4H-20-oxacyclopropa[14,15]cyclopenta[<i>a</i>]phenanthrene- 3,7-dione
• Formula: C26 H32 O5
• Calculated formula: C26 H32 O5
• SMILES: OC1=C2C(C)(C)C(=O)CC[C@]2(C)[C@@H]2[C@](C1=O)(C)[C@@]13O[C@@H]1C[C@H]([C@@]3(CC2)C)c1ccoc1
• Title of publication: 1,2-Dihydrocedrelone
• Authors of publication: S. Soundarya Devi; S. S. Rajan; R. Mohan Kumar; S. Narasimhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3963 - o3963
• a: 8.302 ± 0.004 Å
• b: 10.15 ± 0.002 Å
• c: 13.56 ± 0.005 Å
• α: 90°
• β: 95.33 ± 0.003°
• γ: 90°
• Cell volume: 1137.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.797
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes