Information card for entry 4130501

Structure parameters

• Formula: C11 H20 O2
• Calculated formula: C11 H20 O2
• SMILES: O=C(O)[C@@H]1C[C@@H](CC[C@H]1C(C)C)C
• Title of publication: Ni-Catalyzed Carboxylation of Unactivated Alkyl Chlorides with CO2.
• Authors of publication: Börjesson, Marino; Moragas, Toni; Martin, Ruben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 24
• Pages of publication: 7504 - 7507
• a: 7.5167 ± 0.0017 Å
• b: 11.505 ± 0.003 Å
• c: 26.098 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2256.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1221
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2468
• Weighted residual factors for all reflections included in the refinement: 0.2614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No