Information card for entry 7159687

Structure parameters

• Chemical name: H2NAib4-L-AlaNHtBu
• Formula: C23 H46 N6 O6
• Calculated formula: C23 H46 N6 O6
• SMILES: O=C(NC(C(=O)NC(C(=O)N[C@H](C(=O)NC(C)(C)C)C)(C)C)(C)C)C(NC(=O)C(N)(C)C)(C)C.O
• Title of publication: Enantioselective conjugate addition to nitroolefins catalysed by helical peptides with a single remote stereogenic centre.
• Authors of publication: Tilly, David P.; McColl, Catherine; Hu, Mingda; Vitórica-Yrezábal, Iñigo J; Webb, Simon J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 48
• Pages of publication: 9562 - 9571
• a: 11.682 ± 0.0002 Å
• b: 16.385 ± 0.0003 Å
• c: 15.2184 ± 0.0003 Å
• α: 90°
• β: 103.063 ± 0.002°
• γ: 90°
• Cell volume: 2837.57 ± 0.09 ų
• Cell temperature: 99.99 ± 0.14 K
• Ambient diffraction temperature: 99.99 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No