Information card for entry 2213552

Structure parameters

• Common name: epoxyazadiradione
• Chemical name: 17-(3-furyl)-4,4,10,13-tetramethyl-3,16-dioxo- 3,4,5,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-20- oxacyclopropa[14,15]cyclopenta[a]phenathren-7-yl acetate
• Formula: C28 H34 O6
• Calculated formula: C28 H34 O6
• SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)[C@H]([C@@]3(CC2)C)c1ccoc1)C
• Title of publication: Epoxyazadiradione
• Authors of publication: R. Malathi; S. S. Rajan; R. Mohan Kumar; S. Narasimhan; K. Ravikumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2483 - o2485
• a: 9.6532 ± 0.0007 Å
• b: 12.655 ± 0.0009 Å
• c: 10.571 ± 0.0008 Å
• α: 90°
• β: 105.096 ± 0.001°
• γ: 90°
• Cell volume: 1246.8 ± 0.16 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: 0.0545
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes