Information card for entry 8103326

Structure parameters

• Formula: C50 H89 Na O17
• Calculated formula: C50 H89 Na O17
• SMILES: [Na]12345([O]6[C@]7([O]1[C@H](C[C@@H]7C)[C@H]1[O]2[C@](O)([C@@H](C[C@@H]1C)C)C[OH]3)[C@@H]([C@@H](O[C@@H]1O[C@@H]([C@@H](OC)CC1)C)C[C@@H]6[C@]1([O]4[C@]2(O[C@@H]([C@@H]([C@@H]([OH]5)C2)C)[C@@H](C)/C=C(C)/C(=O)[C@H](C)C[C@H](C)C(=O)[O-])CC1)C)C)[OH]C.OC.OC
• Title of publication: Crystal structure of methanolsodium dianemycin — methanol (1:2), Na(C47H77O14)(CH4O) · 2CH4O
• Authors of publication: Viktors Kumpinš; Sergey Belyakov; Erika Bizdena; Maris Turks
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 145
• a: 10.1377 ± 0.0002 Å
• b: 21.345 ± 0.0003 Å
• c: 13.2198 ± 0.0003 Å
• α: 90°
• β: 106.555 ± 0.0007°
• γ: 90°
• Cell volume: 2742.05 ± 0.09 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No