Information card for entry 2010660

Structure parameters

• Chemical name: Oleana-12(13), 15(16)-diene-3α, 28 diol diacetate
• Formula: C34 H52 O4
• Calculated formula: C34 H52 O4
• SMILES: C1C[C@H](C([C@H]2CC[C@]3([C@H]([C@]12C)CC=C1[C@@]3(C=C[C@]2([C@@H]1CC(CC2)(C)C)COC(=O)C)C)C)(C)C)OC(=O)C
• Title of publication: Oleana-12(13),15(16)-diene-3α,28-diyl diacetate
• Authors of publication: Bhattacharyya, Kinkini; Kar, Tanusree; Dutta, Pradeep Kumar; Achari, Basudeb; Bocelli, Gabriele; Righi, Lara
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: e60 - e61
• a: 16.645 ± 0.002 Å
• b: 25.768 ± 0.002 Å
• c: 7.066 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3030.7 ± 1.4 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: 0.0502
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections: 1.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No