Information card for entry 4127218

Structure parameters

• Formula: C6 H12 Cl N O3
• Calculated formula: C6 H12 Cl N O3
• SMILES: [Cl-].O1C(=O)[C@@H]([NH3+])[C@H]([C@@H]1CO)C
• Title of publication: Synthesis of the Death-Cap Mushroom Toxin α-Amanitin
• Authors of publication: Matinkhoo, Kaveh; Pryyma, Alla; Todorovic, Mihajlo; Patrick, Brian O.; Perrin, David M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 7.9511 ± 0.0016 Å
• b: 6.7919 ± 0.0014 Å
• c: 8.8449 ± 0.0018 Å
• α: 90°
• β: 111.6 ± 0.03°
• γ: 90°
• Cell volume: 444.11 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0157
• Residual factor for significantly intense reflections: 0.0157
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 0.507
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No