Information card for entry 4022038

Structure parameters

• Formula: C12 H15 Cl O3
• Calculated formula: C12 H15 Cl O3
• SMILES: Cl[C@@]1(C2(C[C@@H]3CC(=O)C[C@H](C2)C3)C1)C(=O)O
• Title of publication: Novel 1,4-Homofragmentation via an α-Lactone
• Authors of publication: Jollie D. Godfrey, Jr.; Rita T. Fox; Frederic G. Buono; Jack Z. Gougoutas; Mary F. Malley
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8647 - 8650
• a: 6.4818 ± 0.0013 Å
• b: 9.578 ± 0.0019 Å
• c: 8.9682 ± 0.0018 Å
• α: 90°
• β: 91.9 ± 0.03°
• γ: 90°
• Cell volume: 556.47 ± 0.19 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.2235
• Weighted residual factors for all reflections included in the refinement: 0.243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.456
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No