Information card for entry 1558870

Structure parameters

• Formula: C9 H14 O4
• Calculated formula: C9 H14 O4
• SMILES: O1C(CC(CC1=O)(C)C)CC(=O)O
• Title of publication: A Direct Route to Six and Seven Membered Lactones via γγ-C(sp3)-H Activation: A Simple Protocol to Build Molecular Complexity
• Authors of publication: Das, Jayabrata; Dolui, Pravas; Ali, Wajid; Biswas, Jyoti Prasad; Chandrashekar, Hediyala B.; Prakash, Gaurav; Maiti, Debabrata
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 11.3771 ± 0.001 Å
• b: 8.7126 ± 0.0006 Å
• c: 10.1258 ± 0.0008 Å
• α: 90°
• β: 107.359 ± 0.009°
• γ: 90°
• Cell volume: 958 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0874
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No