Information card for entry 1516069

Structure parameters

• Formula: C21 H38 O4
• Calculated formula: C21 H38 O4
• SMILES: O=C1CC[C@@H](O1)[C@@H]1O[C@H](CC1)[C@H](O)CCCCCCCCCCCC
• Title of publication: Transannular O-heterocyclization: a useful tool for the total synthesis of Murisolin and 16,19-cis-Murisolin.
• Authors of publication: Persich, Peter; Kerschbaumer, Julia; Helling, Sandra; Hildmann, Barbara; Wibbeling, Birgit; Haufe, Günter
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 5628 - 5631
• a: 5.2688 ± 0.0002 Å
• b: 7.4978 ± 0.0005 Å
• c: 52.786 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2085.28 ± 0.18 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No