Information card for entry 4025868

Structure parameters

• Formula: C21 H31 Cl3 O4
• Calculated formula: C21 H31 Cl3 O4
• SMILES: [C@@]12([C@@]3(C[C@@H](CC1)C(=C)C)O[C@]1([C@](C[C@@H](CC1)C(=C)C)(O3)O)CC2)O.C(Cl)(Cl)Cl
• Title of publication: Total Synthesis of (+)-Cymbodiacetal: A Re-evaluation of the Biomimetic Route
• Authors of publication: Maliha Uroos; William Lewis; Alexander J. Blake; Christopher J. Hayes
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8465 - 8470
• a: 5.8952 ± 0.0002 Å
• b: 10.8623 ± 0.0006 Å
• c: 17.4689 ± 0.0008 Å
• α: 88.961 ± 0.004°
• β: 81.329 ± 0.004°
• γ: 87.944 ± 0.004°
• Cell volume: 1105.04 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.272
• Weighted residual factors for all reflections included in the refinement: 0.295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.41
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No