Information card for entry 2013080

Structure parameters

• Common name: Azadirachtol
• Chemical name: Dimethyl (-)-(2aR,3R,4R,4aS,5R,7aS,8R,10S,10aR)- 3,8,10-trihydroxy-4-[(2R,6R)-2-hydroxy-11-methyl- 5,7,10-trioxatetracyclo[6.3.1.0^2,6^0^9,11^]dodeca-3-en-9-yl]- 4-methylperhydroisobenzofurano[5,4,3a-cd]isobenzofuran-5,10a-diacetate
• Formula: C28 H36 O13
• Calculated formula: C28 H36 O13
• SMILES: O[C@H]1C[C@@H](O)[C@@]2([C@@H]3[C@@H](OC2)[C@@H](O)[C@]([C@H]2[C@@]13CO[C@@H]2C(=O)OC)([C@]12O[C@]1([C@H]1C[C@@H]2O[C@@H]2OC=C[C@]12O)C)C)C(=O)OC
• Title of publication: Azadirachtol, a tetranortriterpenoid from neem kernels
• Authors of publication: Malathi, R.; Rajan, S. S.; Geetha Gopalakrishnan; Suresh, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o708 - o710
• a: 14.142 ± 0.006 Å
• b: 17.287 ± 0.003 Å
• c: 21.505 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5257 ± 3 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: 0.15
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes