Information card for entry 2232999

Structure parameters

• Chemical name: (1<i>S</i>,4<i>S</i>,5<i>R</i>,7<i>S</i>,8<i>S</i>,9<i>R</i>,10<i>R</i>, 11<i>S</i>,13<i>S</i>,14<i>S</i>,16<i>S</i>,17<i>R</i>)-<i>N</i>-methyl- 8,14-dihydroxy-1,16-trimethoxy-4-(methoxymethylene)aconitane
• Formula: C24 H39 N O5
• Calculated formula: C24 H39 N O5
• SMILES: COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC
• Title of publication: Talatisamine, a C~19~-diterpenoid alkaloid from Chinese traditional herbal `Chuanwu'
• Authors of publication: Lei, Jun; Luo, Ya-Jun; Bian, Qing-Quan; Wang, Xiong-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3145 - o3146
• a: 9.7124 ± 0.0004 Å
• b: 13.9401 ± 0.0007 Å
• c: 16.3729 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2216.76 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes