Information card for entry 2023453

Structure parameters

• Common name: Boc-(<i>D</i>-Phe-tFPro-Val-Leu-Leu)~2~-OMe
• Chemical name: Boc-(<i>D</i>-Phe-tFPro-Val-Leu-Leu)~2~-OMe
• Formula: C69 H108 F2 N10 O14
• Calculated formula: C69 H108 F2 N10 O14
• SMILES: OC.C(OC(=O)N[C@@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)CC(C)C)CC(C)C)C(C)C)C[C@@H](F)C2)Cc2ccccc2)CC(C)C)CC(C)C)C(C)C)C[C@@H](F)C1)Cc1ccccc1)(C)(C)C
• Title of publication: Fluorine-hydrogen inter-actions observed in a helix structure having an orn-free gramicidin S sequence incorporating 4-<i>trans</i>-fluoro-proline.
• Authors of publication: Akiko, Asano; Sakata, Mizuki; Takuma, Kato; Doi, Mitsunobu
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 4
• Pages of publication: 345 - 349
• a: 10.1248 ± 0.0001 Å
• b: 28.7263 ± 0.0001 Å
• c: 12.6378 ± 0.0001 Å
• α: 90 ± 0.001°
• β: 96.484 ± 0.001°
• γ: 90°
• Cell volume: 3652.17 ± 0.05 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: 0.0255
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No