Information card for entry 2227994

Structure parameters

• Chemical name: (6a<i>R</i>,9<i>S</i>)-<i>N</i>-[(<i>S</i>)-1-hydroxypropan-2-yl]-7-methyl- 4,6,6a,7,8,9-hexahydroindolo[4,3-<i>fg</i>]quinoline-9-carboxamide
• Formula: C19 H23 N3 O2
• Calculated formula: C19 H23 N3 O2
• SMILES: O=C(N[C@H](CO)C)[C@@H]1CN([C@@H]2Cc3c[nH]c4c3c(C2=C1)ccc4)C
• Title of publication: Ergometrinine
• Authors of publication: Merkel, Stefan; Köppen, Robert; Koch, Matthias; Emmerling, Franziska; Nehls, Irene
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2275
• a: 7.4097 ± 0.0005 Å
• b: 12.7313 ± 0.0007 Å
• c: 18.2648 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1723.01 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0828
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes