Information card for entry 7103316

Structure parameters

• Formula: C16 H18 O5
• Calculated formula: C16 H18 O5
• SMILES: O1[C@@]23CC[C@@H]([C@]43C(=C[C@](OC4=O)([C@H]1C=C2)C)OC(=O)C)C.O1[C@]23CC[C@H]([C@@]43C(=C[C@@](OC4=O)([C@@H]1C=C2)C)OC(=O)C)C
• Title of publication: Cyclooctatrienes from pyran-2-ones via a tandem [4+4]-photocycloaddition/decarboxylation process.
• Authors of publication: Li, Lei; Chase, Charles E; West, F G
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 34
• Pages of publication: 4025 - 4027
• a: 10.7376 ± 0.0013 Å
• b: 8.3473 ± 0.001 Å
• c: 16.1039 ± 0.0019 Å
• α: 90°
• β: 98.648 ± 0.002°
• γ: 90°
• Cell volume: 1427 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No