Information card for entry 7153035

Structure parameters

• Formula: C41 H49 N3 O6 S
• Calculated formula: C41 H49 N3 O6 S
• SMILES: C1CC[C@@]2(CC=C(C)C)C(=O)N([C@](Cc3cn(c4ccccc34)C(=O)OC(C)(C)C)(C(=O)N12)Sc1ccccc1)Cc1ccc(cc1)OC.CO
• Title of publication: The cascade radical cyclisation approach to prenylated alkaloids: synthesis of stephacidin A and notoamide B.
• Authors of publication: Simpkins, Nigel S.; Pavlakos, Ilias; Weller, Michael D.; Male, Louise
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 30
• Pages of publication: 4957 - 4970
• a: 10.6567 ± 0.0003 Å
• b: 13.9156 ± 0.0004 Å
• c: 24.7451 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3669.56 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0336
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No