Information card for entry 2005608

Structure parameters

• Formula: C18 H16 O7
• Calculated formula: C18 H16 O7
• SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)c(O)c(c(c2)O)OC
• Title of publication: Dalspinosin
• Authors of publication: Lakshmi, S.; Kumar, S.; Senthilselvan, J.; Subramanian, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2873 - 2875
• a: 10.752 ± 0.001 Å
• b: 8.711 ± 0.002 Å
• c: 16.646 ± 0.001 Å
• α: 90°
• β: 94.4 ± 0.1°
• γ: 90°
• Cell volume: 1554.5 ± 0.4 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0998
• Goodness-of-fit parameter for significantly intense reflections: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No