Information card for entry 1503802

Structure parameters

• Common name: Cbz-{(1R,3S)-Ac5cOM}8-OMe
• Formula: C65 H101 N8 O20.5
• Calculated formula: C65 H101 N8 O20.5
• SMILES: O.O.c1(ccccc1)COC(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)N[C@]1(C[C@@H](OC)CC1)C(=O)OC
• Title of publication: Helical-screw directions of diastereoisomeric cyclic alpha-amino acid oligomers.
• Authors of publication: Nagano, Masanobu; Tanaka, Masakazu; Doi, Mitsunobu; Demizu, Yosuke; Kurihara, Masaaki; Suemune, Hiroshi
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1135 - 1137
• a: 9.995 ± 0.016 Å
• b: 17.515 ± 0.003 Å
• c: 20.382 ± 0.003 Å
• α: 71.492 ± 0.003°
• β: 87.501 ± 0.003°
• γ: 89.647 ± 0.004°
• Cell volume: 3380 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.199
• Weighted residual factors for all reflections included in the refinement: 0.2313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No