Information card for entry 1515610

Structure parameters

• Formula: C14 H22 O4
• Calculated formula: C14 H22 O4
• SMILES: O[C@H]1CCC(=O)[C@@H]2CCCC[C@@H](OC(=O)C[C@@H]12)C
• Title of publication: Quasi-Biomimetic Ring Contraction Catalyzed by a Cysteine-Based Nucleophile: Total Synthesis of Sch-642305, Some Analogs and their Putative anti-HIV Activities.
• Authors of publication: Dermenci, Alpay; Selig, Philipp S.; Domaoal, Robert A.; Spasov, Krasimir A.; Anderson, Karen S.; Miller, Scott J.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 1568
• a: 6.16325 ± 0.00011 Å
• b: 11.2731 ± 0.0002 Å
• c: 18.7642 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1303.72 ± 0.1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0336
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No