Information card for entry 2211497

Structure parameters

• Common name: Azadirone
• Chemical name: (5α,7α,13α,17α)-7-(acetyloxy)-21,23-epoxy-4,4,8-trimethyl-24- norchola-1,14,20,22-tetraen-3-one
• Formula: C28 H36 O4
• Calculated formula: C28 H36 O4
• SMILES: O=C1C=C[C@]2([C@H](C1(C)C)C[C@@H](OC(=O)C)[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@H]2c1cocc1)C)C)C
• Title of publication: Azadirone
• Authors of publication: R. Malathi; S. S. Rajan; M. Sivarama Krishnan; Geetha Gopalakrishnan; G. Suresh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5694 - o5696
• a: 10.818 ± 0.003 Å
• b: 10.818 ± 0.004 Å
• c: 17.984 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1822.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes