Information card for entry 2222701

Structure parameters

• Chemical name: 7,7-Dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-4a,5,6,7-tetrahydro-2<i>H</i>- chromene-2,4(3<i>H</i>)-dione
• Formula: C26 H38 O3
• Calculated formula: C26 H38 O3
• SMILES: CC(=CCC1(CC=C(C)C)C(=O)OC2=CC(CCC2(C1=O)CC=C(C)C)(C)C)C
• Title of publication: 7,7-Dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-4a,5,6,7-tetrahydro-2<i>H</i>-chromene-2,4(3<i>H</i>)-dione
• Authors of publication: Möws, Katrin; Schürmann, Markus; Preut, Hans; Plietker, Bernd
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1751
• a: 9.534 ± 0.002 Å
• b: 11.753 ± 0.003 Å
• c: 11.994 ± 0.002 Å
• α: 77.862 ± 0.013°
• β: 78.325 ± 0.012°
• γ: 66.427 ± 0.009°
• Cell volume: 1193.7 ± 0.5 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1665
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes