Information card for entry 2215638

Structure parameters

• Common name: Isocedrelone
• Chemical name: 17-furan-3-yl-6,15-dihydroxy-4,4,8,10,14-pentamethyl-8,9,10,11,12,14,15,16- octahydro-4<i>H</i>-cyclopenta[<i>a</i>]phenanthrene-3,7-dione
• Formula: C26 H30 O5
• Calculated formula: C26 H30 O5
• SMILES: C1=CC(=O)C(C2=C(C(=O)[C@@]3([C@@H]([C@@]12C)CCC1=C(C[C@H]([C@@]31C)O)c1cocc1)C)O)(C)C
• Title of publication: Isocedrelone
• Authors of publication: S. Soundarya Devi; R. Malathi; S. S. Rajan; V. P. Santhanakrishnan; S. Narasimhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3948 - o3948
• a: 11.639 ± 0.004 Å
• b: 13.027 ± 0.002 Å
• c: 14.417 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2185.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.147
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes