Information card for entry 1544955

Structure parameters

• Formula: C72 H88 Cl6 O22
• Calculated formula: C72 H88 Cl6 O22
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.O([C@]12[C@@]3([C@H]4CC[C@@]5(C(=C(C(=O)O[C@H]5c5cocc5)C5=C6C7=C(O)[C@]8(O)[C@]9(OC(=O)C(C)C)[C@@]([C@H]([C@@]([C@@H]8OC(=O)C(C)C)(C)C9)CC(=O)OC)([C@H]7CC[C@]6([C@@H](OC5=O)c5cocc5)C)C)C4=C(O)[C@@]1(O)[C@@H](OC(=O)C(C)C)[C@]([C@@H]3CC(=O)OC)(C)C2)C)C)C(=O)C(C)C
• 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: 17.38343 ± 0.00014 Å
• b: 17.46463 ± 0.00015 Å
• c: 23.5998 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7164.79 ± 0.1 ų
• Cell temperature: 294.1 ± 0.1 K
• Ambient diffraction temperature: 294.1 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No