Information card for entry 2215292

Structure parameters

• Common name: Cedrelone butyrolactone
• Chemical name: 24-nor-13α,14β,15β,17α-chola-1,5,20-triene- 14,15:21,23-diepoxy-6-hydroxy-4,4,8-trimethyl-3,7,21-trione
• Formula: C26 H30 O6
• Calculated formula: C26 H30 O6
• SMILES: O=C1OCC=C1[C@@H]1C[C@@H]2[C@]3([C@@]1(C)CC[C@H]1[C@@]3(C)C(=O)C(=C3[C@]1(C)C=CC(=O)C3(C)C)O)O2
• Title of publication: Cedrelone butyrolactone
• Authors of publication: S. Soundarya Devi; R. Malathi; S. S. Rajan; K. Ravikumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3806 - o3807
• a: 12.6858 ± 0.0009 Å
• b: 13.1117 ± 0.0009 Å
• c: 13.353 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2221 ± 0.3 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: 0.0627
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes