Information card for entry 7102508

Structure parameters

• Formula: C12 H20 O4
• Calculated formula: C12 H20 O4
• SMILES: O1C(=O)[C@H]([C@@H]1C(=O)OC(C)(C)C)[C@H](CC)C
• Title of publication: Total synthesis of (+)-belactosin A.
• Authors of publication: Armstrong, Alan; Scutt, James N
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 5
• Pages of publication: 510 - 511
• a: 6.0476 ± 0.0007 Å
• b: 11.4445 ± 0.0007 Å
• c: 19.263 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1333.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0617
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No