Information card for entry 7156085

Structure parameters

• Formula: C16 H20 O4
• Calculated formula: C16 H20 O4
• SMILES: CC(=O)C[C@H]1CC[C@]23CC=C([C@]2([C@H]1CC3=O)O)C(=O)C.CC(=O)C[C@@H]1CC[C@@]23CC=C([C@@]2([C@@H]1CC3=O)O)C(=O)C
• Title of publication: Intramolecular Morita-Baylis-Hillman reaction as a strategy for the construction of tricyclic sesquiterpene cores.
• Authors of publication: Peter, Clovis; Geoffroy, Philippe; Miesch, Michel
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 1381 - 1389
• a: 7.424 ± 0.0004 Å
• b: 8.7348 ± 0.0005 Å
• c: 10.9347 ± 0.0006 Å
• α: 87.855 ± 0.001°
• β: 80.444 ± 0.001°
• γ: 88.215 ± 0.001°
• Cell volume: 698.53 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0458
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No