Information card for entry 8101748

Structure parameters

• Chemical name: 1-methyl-10α-methoxy-9,10-dihydrolysergol
• Formula: C18 H24 N2 O2
• Calculated formula: C18 H24 N2 O2
• SMILES: OC[C@H]1CN([C@@H]2Cc3cn(c4cccc([C@@]2(OC)C1)c34)C)C
• Title of publication: Crystal structure of 1-methyl-10α-methoxy-9,10-dihydrolysergol, C~18~H~24~N~2~O~2~
• Authors of publication: Cejka, J.; Kratochvíl, B.; Cvak, L.; Jegorov, A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 207 - 208
• a: 9.8053 ± 0.0007 Å
• b: 10.9184 ± 0.0008 Å
• c: 15.3758 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1646.1 ± 0.2 ų
• Cell temperature: 293 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: 0.0368
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0856
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No