Information card for entry 1573386

Structure parameters

• Chemical name: <i>rac</i>-2-{3-[1-(Acetyloxy)ethyl]-2,2-dimethylcyclobutyl}acetic acid
• Formula: C12 H20 O4
• Calculated formula: C12 H20 O4
• SMILES: [C@H]1(C([C@@H](C1)[C@H](C)OC(=O)C)(C)C)CC(=O)O.[C@@H]1(C([C@H](C1)[C@@H](C)OC(=O)C)(C)C)CC(=O)O
• Title of publication: rac-2-{3-[1-(Acetyloxy)ethyl]-2,2-dimethylcyclobutyl}acetic acid
• Authors of publication: Schollmeyer, Dieter; Jirsch, Paul; Detert, Heiner
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 12
• Pages of publication: x241144
• a: 9.8411 ± 0.0004 Å
• b: 12.3319 ± 0.0005 Å
• c: 21.0912 ± 0.001 Å
• α: 90°
• β: 94.254 ± 0.004°
• γ: 90°
• Cell volume: 2552.56 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No