Information card for entry 1503463

Structure parameters

• Formula: C41 H53 N O8
• Calculated formula: C41 H53 N O8
• SMILES: C1=CC(=O)[C@H]([C@@H]2CC[C@@H]3[C@]4([C@@]12C4)CC[C@]1([C@]3(C[C@@H]([C@@H]1[C@H](C)[C@H](C(=O)C(=C)[C@H](COC(=O)Nc1ccccc1)C)OC(=O)C)OC(=O)C)C)C)C
• Title of publication: Proteasome Inhibitors from Neoboutonia melleri.
• Authors of publication: Long, Christophe; Beck, Joséphine; Cantagrel, Frédéric; Marcourt, Laurence; Vendier, Laure; David, Bruno; Plisson, Fabien; Derguini, Fadila; Vandenberghe, Isabelle; Aussagues, Yannick; Ausseil, Frédéric; Lavaud, Catherine; Sautel, François; Massiot, Georges
• Journal of publication: Journal of natural products
• Year of publication: 2012
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 34 - 47
• a: 11.5565 ± 0.0007 Å
• b: 14.6892 ± 0.001 Å
• c: 22.021 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3738.2 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0558
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No