Information card for entry 2017075

Structure parameters

• Chemical name: 3β,7α,11β-triacetoxycucurbit-5(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)CC2=C1CC[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: 14.027 ± 0.0008 Å
• b: 19.6354 ± 0.001 Å
• c: 26.2445 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7228.4 ± 0.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0825
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes