Information card for entry 2003072

Structure parameters

• Common name: geraniin
• Formula: C41 H42 O34
• Calculated formula: C41 H42 O34
• SMILES: [C@H]1(OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]2OC(=O)c3cc(O)c(O)c4O[C@]5(C(=O)C=C(C(=O)O[C@H]6[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2c2c(C(=O)OC[C@H]6O1)cc(O)c(O)c2O)[C@@H](c34)C5(O)O)O.O.O.O.O.O.O.O
• Title of publication: Structure of the Tannin Geraniin Based on Conventional X-ray Data at 295 K and on Synchrotron Data at 293 and 120 K
• Authors of publication: Luger, Peter; Weber, Manuela; Kashino,Setsuo; Amakura, Yoshiaki; Yoshida, Takashi; Okuda, Takuo; Beurskens, Gezina; Dauter, Zbigniew
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 687 - 694
• a: 13 ± 0.004 Å
• b: 29.1 ± 0.004 Å
• c: 11.6 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4388 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0614
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections: 0.1599
• Weighted residual factors for significantly intense reflections: 0.1535
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 0.86 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No