Information card for entry 1502560

Structure parameters

• Formula: C19 H24 O6
• Calculated formula: C19 H24 O6
• SMILES: O=C1O[C@@H]2[C@@H]3O[C@]13CC[C@H](CC(=O)C[C@@H]1O[C@](C2)(CC1=O)C)C(=C)C.O=C1O[C@H]2[C@H]3O[C@@]13CC[C@@H](CC(=O)C[C@H]1O[C@@](C2)(CC1=O)C)C(=C)C
• 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: 5.9436 ± 0.0002 Å
• b: 8.0046 ± 0.0003 Å
• c: 18.5428 ± 0.0007 Å
• α: 101.216 ± 0.001°
• β: 93.223 ± 0.001°
• γ: 100.92 ± 0.001°
• Cell volume: 845.7 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No