Information card for entry 8101793

Structure parameters

• Chemical name: 1-hydroxymethyl-10α-methoxy-9,10-dihydrolysergol
• Formula: C18 H24 N2 O3
• Calculated formula: C18 H24 N2 O3
• SMILES: OCn1cc2C[C@H]3N(C[C@@H](C[C@]3(OC)c3cccc1c23)CO)C
• Title of publication: Crystal structure of 1-hydroxymethyl-10α-methoxy-9,10-dihydrolysergol, C~18~H~24~N~2~O~3~
• Authors of publication: J. Cejka; B. Kratochvíl; L. Cvak; A. Jegorov
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 351 - 352
• a: 9.8679 ± 0.001 Å
• b: 10.8765 ± 0.001 Å
• c: 15.458 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1659.1 ± 0.3 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: 0.0664
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1145
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No