Information card for entry 1502557

Structure parameters

• Formula: C19 H22 O4
• Calculated formula: C19 H22 O4
• SMILES: O=C1O[C@@H]2[C@@H]3O[C@]13CC[C@H](Cc1oc(C=C(C2)C)cc1)C(=C)C.O=C1O[C@H]2[C@H]3O[C@@]13CC[C@@H](Cc1oc(C=C(C2)C)cc1)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: 12.5784 ± 0.0013 Å
• b: 13.3052 ± 0.0014 Å
• c: 10.4263 ± 0.0011 Å
• α: 90°
• β: 114.434 ± 0.001°
• γ: 90°
• Cell volume: 1588.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No