Information card for entry 1507884

Structure parameters

• Formula: C46 H71 N3 O7
• Calculated formula: C46 H71 N3 O7
• SMILES: OC1C[C@H](N([C@H](C1)C(=O)N[C@H]1[C@@H](CC[C@]2(CCCC(=C)[C@H]12)C)C(C)C)CC(=O)OC)C(=O)N[C@H]1[C@@H](CC[C@]2(CCCC(=C)[C@H]12)C)C(C)C.Oc1ccc(O)cc1
• Title of publication: Halichonadins K and L, new dimeric sesquiterpenoids from a sponge Halichondria sp.
• Authors of publication: Tanaka, Naonobu; Suto, Shohei; Ishiyama, Haruaki; Kubota, Takaaki; Yamano, Akihito; Shiro, Motoo; Fromont, Jane; Kobayashi, Jun'ichi
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3498 - 3501
• a: 27.994 ± 0.003 Å
• b: 27.994 ± 0.003 Å
• c: 10.3401 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7017.5 ± 1.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No