Information card for entry 2017076

Structure parameters

• Chemical name: 3β,7α,11β-triacetoxy-5α-cucurbit-1(10)-ene
• Formula: C36 H58 O6
• Calculated formula: C36 H58 O6
• SMILES: CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)C[C@H](OC(=O)C)[C@@]1([C@H]2[C@H](OC(=O)C)C[C@@H]2C1=CC[C@@H](C2(C)C)OC(=O)C)C)C)C)C
• Title of publication: Two isomeric cucurbitane derivatives
• Authors of publication: Kubicki, Maciej; Koenig, Hanna; Paryzek, Zdzisław
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o253 - o256
• a: 9.0958 ± 0.0009 Å
• b: 14.851 ± 0.0016 Å
• c: 25.526 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3448.1 ± 0.6 ų
• Cell temperature: 190 ± 1 K
• Ambient diffraction temperature: 190 ± 1 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: 0.1284
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes