Information card for entry 4026271

Structure parameters

• Formula: C34 H37 N3 O5 S
• Calculated formula: C34 H37 N3 O5 S
• SMILES: S=C(NC(C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)(C)C)[C@@H]1N(CCC1)C(=O)OCC1c2ccccc2c2ccccc12
• Title of publication: Backbone Modification of β-Hairpin-Forming Tetrapeptides in Asymmetric Acyl Transfer Reactions
• Authors of publication: Peng Chen; Jin Qu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2994 - 3004
• a: 10.6042 ± 0.0015 Å
• b: 11.3172 ± 0.0018 Å
• c: 13.244 ± 0.002 Å
• α: 90.326 ± 0.008°
• β: 102.534 ± 0.009°
• γ: 91.518 ± 0.011°
• Cell volume: 1550.9 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No