Information card for entry 7216912

Structure parameters

• Common name: Methyl (2E,4S,5S)-4-chloro-5-(4-methylphenylsulfonylamino)hex-2-enoate
• Formula: C14 H18 Cl N O4 S
• Calculated formula: C14 H18 Cl N O4 S
• Title of publication: Stereoselective synthesis of a set of two functionalized (E)-alkene dipeptide isosteres of L-amino acid-L-Glu and L-amino acid-D-Glu
• Authors of publication: Oishi, Shinya; Tamamura, Hirokazu; Yamashita, Masaki; Odagaki, Yoshihiko; Hamanaka, Nobuyuki; Otaka, Akira; Fujii, Nobutaka
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 19
• Pages of publication: 2445
• a: 9.685 ± 0.004 Å
• b: 21.585 ± 0.005 Å
• c: 7.745 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1619.1 ± 1.1 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 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 significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0656
• Goodness-of-fit parameter for significantly intense reflections: 5.24
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No