Information card for entry 1515609

Structure parameters

• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: O1C(=O)C=CCCCC(=O)C=CCCCC1
• 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: 12.956 ± 0.002 Å
• b: 8.4492 ± 0.0015 Å
• c: 11.2977 ± 0.002 Å
• α: 90°
• β: 90.405 ± 0.004°
• γ: 90°
• Cell volume: 1236.7 ± 0.4 ų
• Cell temperature: 223.1 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 significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No