Information card for entry 2219195

Structure parameters

• Common name: delgradine
• Chemical name: (1α,2β,3α,7α,11α,13β)-1,3,11-Triacetoxy-2,13-bis(benzyloxy)-7- hydroxy-21-methyl-N,19-secohetisan-19-al
• Formula: C41 H43 N O12
• Calculated formula: C41 H43 N O12
• SMILES: N1([C@@H]2[C@@H]3[C@]([C@H](OC(=O)C)[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)C)[C@]43[C@H]3[C@@]5([C@@H]2O)[C@H]([C@@H](OC(=O)c2ccccc2)[C@@H]([C@H]3OC(=O)C)C(=C)C5)[C@@H]14)(C)C=O)C
• Title of publication: (1α,2β,3α,7α,11α,13β)-1,3,11-Triacetoxy-2,13-bis(benzyloxy)-7-hydroxy-21-methyl-<i>N</i>,19-secohetisan-19-al
• Authors of publication: Li, Shu-Hua; Zi, Tie-Ying; Wang, Xiong-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1394
• a: 19.892 ± 0.004 Å
• b: 11.307 ± 0.005 Å
• c: 16.825 ± 0.005 Å
• α: 90°
• β: 91.07 ± 0.02°
• γ: 90°
• Cell volume: 3784 ± 2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes