Information card for entry 1502556

Structure parameters

• Formula: C19 H28 O3
• Calculated formula: C19 H22 O3
• SMILES: C12=C[C@H](CC(=Cc3ccc(C[C@H](C(=C)C)CC2)o3)C)OC1=O.C12=C[C@@H](CC(=Cc3ccc(C[C@@H](C(=C)C)CC2)o3)C)OC1=O
• Title of publication: Total synthesis of norcembrenolide B and scabrolide D.
• Authors of publication: Saitman, Alec; Rulliere, Pauline; Sullivan, Steven D. E.; Theodorakis, Emmanuel A.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5854 - 5857
• a: 9.2014 ± 0.0006 Å
• b: 10.1359 ± 0.0007 Å
• c: 10.2245 ± 0.0007 Å
• α: 64.747 ± 0.001°
• β: 83.99 ± 0.001°
• γ: 68.197 ± 0.001°
• Cell volume: 799.12 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No