Information card for entry 2208471

Structure parameters

• Common name: Condelphine
• Chemical name: 14-Acetyl-20-ethyl-1,8-dihydroxy-16-18-dimethoxylycoctonine
• Formula: C25 H39 N O6
• Calculated formula: C25 H39 N O6
• SMILES: N1([C@@H]2[C@@H]3C[C@@H]4[C@](CC[C@H](O)[C@]24[C@H]2[C@H]4[C@]3(O)C[C@H](OC)[C@@H](C2)[C@@H]4OC(=O)C)(COC)C1)CC
• Title of publication: 14-Acetyl-20-ethyl-1,8-dihydroxy-16,18-dimethoxylycoctonine
• Authors of publication: Manzoor Ahmad; Shamsher Ali; Farzana Shaheen; Shazia Anjum; M. Iqbal Choudhary
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1428 - o1430
• a: 8.9484 ± 0.0012 Å
• b: 13.208 ± 0.0017 Å
• c: 9.8945 ± 0.0013 Å
• α: 90°
• β: 93.553 ± 0.002°
• γ: 90°
• Cell volume: 1167.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes