Information card for entry 2240435

Structure parameters

• Chemical name: (<i>S</i>)-2-[(3<i>S</i>,8<i>S</i>,9<i>S</i>,10<i>R</i>,13<i>S</i>,14<i>S</i>,17<i>R</i>)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl]-<i>N</i>-methoxy-<i>N</i>-methylpropanamide
• Formula: C24 H39 N O3
• Calculated formula: C24 H39 N O3
• SMILES: O=C(N(OC)C)[C@H]([C@@H]1[C@]2(CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]2CC1)C)C
• Title of publication: Crystal structure of (<i>S</i>)-2-[(3<i>S</i>,8<i>S</i>,9<i>S</i>,10<i>R</i>,13<i>S</i>,14<i>S</i>,17<i>R</i>)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl]-<i>N</i>-methoxy-<i>N</i>-methylpropanamide (Fernholz Weinreb amide)
• Authors of publication: Viktorsson, Elvar Ørn; Åstrand, Ove Alexander Høgmoen; Haseeb, Rasha Sabah; Görbitz, Carl Henrik; Rongved, Pål
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: 275 - 277
• a: 7.7256 ± 0.0004 Å
• b: 19.003 ± 0.0009 Å
• c: 29.8162 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4377.3 ± 0.4 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0846
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes