Information card for entry 2233776

Structure parameters

• Common name: Ergotaminine
• Chemical name: (6a<i>R</i>,9<i>S</i>)-<i>N</i>-[(2<i>R</i>,5<i>S</i>,10a<i>S</i>, 10b<i>S</i>)-5-Benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8<i>H</i>- oxazolo[3,2-<i>a</i>]pyrrolo[2,1-<i>c</i>]pyrazin-2-yl]-7-methyl- 4,6,6a,7,8,9-hexahydroindolo[4,3-<i>fg</i>]quinoline-9-carboxamide
• Formula: C33 H35 N5 O5
• Calculated formula: C33 H35 N5 O5
• SMILES: O1[C@]2(O)N(C(=O)[C@@]1(NC(=O)[C@@H]1CN([C@@H]3Cc4c[nH]c5c4c(C3=C1)ccc5)C)C)[C@H](C(=O)N1[C@H]2CCC1)Cc1ccccc1
• Title of publication: Ergotaminine
• Authors of publication: Merkel, Stefan; Köppen, Robert; Koch, Matthias; Emmerling, Franziska; Nehls, Irene
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o610 - o611
• a: 10.974 ± 0.003 Å
• b: 9.662 ± 0.002 Å
• c: 14.45 ± 0.004 Å
• α: 90°
• β: 105.059 ± 0.015°
• γ: 90°
• Cell volume: 1479.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0633
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes