Information card for entry 7159302

Structure parameters

• Formula: C20 H24 O5
• Calculated formula: C20 H24 O5
• SMILES: O(C1=C2C(=O)O[C@@]31[C@@H](C=C([C@@H](C3)C)C)/C=C/C(=O)[C@H](CCC2=O)C)C.O(C1=C2C(=O)O[C@]31[C@H](C=C([C@H](C3)C)C)/C=C/C(=O)[C@@H](CCC2=O)C)C
• Title of publication: First total synthesis of type II abyssomicins: (±)-abyssomicin 2 and (±)-neoabyssomicin B.
• Authors of publication: Canko, Aleksander; Athanassopoulou, Georgia D.; Psycharis, Vassilis; Raptopoulou, Catherine P.; Herniman, Julie M.; Mouchtouris, Vasileios; Foscolos, Angeliki Sofia; Couladouros, Elias A.; Vidali, Veroniki P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 18
• Pages of publication: 3761 - 3765
• a: 12.1705 ± 0.0009 Å
• b: 16.4186 ± 0.001 Å
• c: 17.4433 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3485.6 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No