Information card for entry 7152278

Structure parameters

• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: [C@]123CCCC[C@@]1(C)CCCC2=CC(=O)O3
• Title of publication: Intramolecular reductive ketone-alkynoate coupling reaction promoted by (η(2)-propene)titanium.
• Authors of publication: Schäfer, Christian; Miesch, Michel; Miesch, Laurence
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 16
• Pages of publication: 3253 - 3257
• a: 8.3229 ± 0.0004 Å
• b: 11.3609 ± 0.0005 Å
• c: 11.8761 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1122.95 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No