Information card for entry 7204430

Structure parameters

• Formula: C20 H18 O6
• Calculated formula: C20 H18 O6
• SMILES: O1c2c(cc3OCOc3c2)[C@H]2[C@H](C)[C@H](C=C3C(=O)C=C4OCO[C@@]14[C@@H]23)C.O1c2c(cc3OCOc3c2)[C@@H]2[C@@H](C)[C@@H](C=C3C(=O)C=C4OCO[C@]14[C@H]23)C
• Title of publication: A concise synthesis of carpanone using solid-supported reagents and scavengers
• Authors of publication: Baxendale, Ian R.; Lee, Ai-Lan; Ley, Steven V.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 16
• Pages of publication: 1850
• a: 8.3846 ± 0.0004 Å
• b: 27.9562 ± 0.0017 Å
• c: 7.1987 ± 0.0004 Å
• α: 90°
• β: 107.629 ± 0.003°
• γ: 90°
• Cell volume: 1608.14 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No