Information card for entry 4023064

Structure parameters

• Common name: Paquette 1418
• Formula: C24 H38 O6
• Calculated formula: C24 H38 O6
• SMILES: [C@@H]1(CCCO1)[C@]1(CCCO1)[C@@]1(CCCO1)[C@]1(CCCO1)[C@]1(CCCO1)[C@H]1CCCO1.[C@H]1(CCCO1)[C@@]1(CCCO1)[C@]1(CCCO1)[C@@]1(CCCO1)[C@@]1(CCCO1)[C@@H]1CCCO1
• Title of publication: X-ray Crystallographic and Mass Spectrometric Probing of the Conformational and Ionophoric Properties of Stereoisomeric Hexatetrahydrofuranylhexane Segments
• Authors of publication: David G. Hilmey; Barry D. Davis; Judith C. Gallucci; Jennifer S. Brodbelt; Leo A. Paquette
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9088 - 9101
• a: 11.9083 ± 0.001 Å
• b: 14.174 ± 0.001 Å
• c: 13.367 ± 0.002 Å
• α: 90°
• β: 109.92 ± 0.004°
• γ: 90°
• Cell volume: 2121.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No