Information card for entry 1506975

Structure parameters

• Formula: C28 H30 F3 N O5 S
• Calculated formula: C28 H30 F3 N O5 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.O=C(OC)[C@H]1[C@H]([NH2+][C@H](C)c2ccccc2)CC(C1)(c1ccccc1)c1ccccc1
• 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: 6.4665 ± 0.0004 Å
• b: 17.5592 ± 0.001 Å
• c: 23.0312 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2615.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0314
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No