Information card for entry 4514018

Structure parameters

• Formula: C27 H37 F N2 O5 S
• Calculated formula: C27 H37 F N2 O5 S
• SMILES: CC1([C@]23[C@@H](C[C@H]1CC2)N(C(=O)[C@@H](/C=C(/CNC(=O)OC(C)(C)C)F)Cc1ccccc1)S(=O)(=O)C3)C
• Title of publication: Synthesis of Gly-ψ[(Z)CF═CH]-Phe, a Fluoroalkene Dipeptide Isostere, and Its Incorporation into a Leu-enkephalin Peptidomimetic.
• Authors of publication: Nadon, Jean-François; Rochon, Kristina; Grastilleur, Sébastien; Langlois, Guillaume; Dao, Thi Thanh Hà; Blais, Véronique; Guérin, Brigitte; Gendron, Louis; Dory, Yves L.
• Journal of publication: ACS chemical neuroscience
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 40 - 49
• a: 9.2408 ± 0.0014 Å
• b: 12.5092 ± 0.0016 Å
• c: 23.734 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2743.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0467
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No