Information card for entry 2235242

Structure parameters

• Chemical name: 14,15-Didehydrohellebrigenin
• Formula: C24 H30 O5
• Calculated formula: C24 H30 O5
• SMILES: O[C@H]1CC[C@]2([C@@](O)(C1)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@@H]2c1coc(=O)cc1)C)C=O
• Title of publication: 14,15-Didehydrohellebrigenin
• Authors of publication: Yu, Tong; Tian, Hai-Yan; Yuan, Xiao-Feng; Hu, Shu-Zhi; Jiang, Ren-Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1614 - o1615
• a: 10.7628 ± 0.0004 Å
• b: 6.6016 ± 0.0002 Å
• c: 14.6376 ± 0.0005 Å
• α: 90°
• β: 94.224 ± 0.003°
• γ: 90°
• Cell volume: 1037.2 ± 0.06 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes