Information card for entry 1506976

Structure parameters

• Formula: C31 H42 Cl N O6
• Calculated formula: C31 H42 Cl N O6
• SMILES: [Cl-].O=C(OC(C)(C)C)C1(C[C@@H]([C@@H]([NH2+][C@@H](C)c2ccccc2)C1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• Title of publication: Synthesis of 4,4-disubstituted 2-aminocyclopentanecarboxylic acid derivatives and their incorporation into 12-helical beta-peptides.
• Authors of publication: Peelen, Timothy J.; Chi, Yonggui; English, Emily Payne; Gellman, Samuel H.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 24
• Pages of publication: 4411 - 4414
• a: 7.3611 ± 0.0006 Å
• b: 36.908 ± 0.003 Å
• c: 11.4393 ± 0.0009 Å
• α: 90°
• β: 90.954 ± 0.001°
• γ: 90°
• Cell volume: 3107.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No