Information card for entry 1544954

Structure parameters

• Formula: C65 H86 Cl2 O23
• Calculated formula: C65 H74 Cl2 O23
• SMILES: ClCCl.O[C@@]12[C@@]3(C)[C@H]([C@@](C)(C1)[C@H](OC(=O)C(C)C)[C@]2(O)C(=C1[C@@H]3CC[C@@]2(C1=C(C(=O)O[C@H]2c1cocc1)C1=C2C3=C(O)[C@]4(O)[C@]5(O)[C@@]([C@H]([C@@]([C@@H]4OC(=O)C(C)C)(C)C5)CC(=O)OC)([C@H]3CC[C@]2([C@@H](OC1=O)c1cocc1)C)C)C)O)CC(=O)OC.OC.OC.O
• Title of publication: Krishnadimer A, an Axially Chiral Non-biaryl Natural Product: Discovery and Biomimetic Synthesis.
• Authors of publication: Li, Wan Shan; Wu, Jun; Li, Jun; Satyanandamurty, Tirumani; Shen, Li; Bringmann, Gerhard
• Journal of publication: Organic letters
• Year of publication: 2016
• a: 11.394 ± 0.0001 Å
• b: 19.6042 ± 0.0002 Å
• c: 14.8451 ± 0.0001 Å
• α: 90°
• β: 93.367 ± 0.001°
• γ: 90°
• Cell volume: 3310.23 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 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: 0.1033
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No