Information card for entry 2009504

Structure parameters

• Formula: C29 H34 O11
• Calculated formula: C29 H34 O11
• SMILES: COC(=O)[C@H]1O[C@]2([C@]3([C@H]1C(C)(C)C(=O)C[C@H]3O[C@]13C(=C)[C@H]2[C@@H](OC(=O)C)[C@]1(C)[C@H](OC(=O)C3)c1ccoc1)C)O
• Title of publication: Structure of trijugin A
• Authors of publication: Sekar, K.; Parthasarathy, S.; Mathuram, V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 3
• Pages of publication: 460 - 462
• a: 11.592 ± 0.001 Å
• b: 8.031 ± 0.002 Å
• c: 15.597 ± 0.001 Å
• α: 90°
• β: 109.32 ± 0.02°
• γ: 90°
• Cell volume: 1370.2 ± 0.4 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for significantly intense reflections: 1.089
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No