Information card for entry 2233441

Structure parameters

• Common name: Lysergol monohydrate
• Chemical name: (7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3,2-<i>fg</i>]quinoline-9-yl)methanol monohydrate
• Formula: C16 H20 N2 O2
• Calculated formula: C16 H20 N2 O2
• SMILES: OC[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(C2=C1)ccc4)C.O
• Title of publication: Lysergol monohydrate
• 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: 2
• Pages of publication: o523
• a: 7.6234 ± 0.0012 Å
• b: 12.3803 ± 0.0019 Å
• c: 15.877 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1498.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1041
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 0.791
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes