Information card for entry 1503799

Structure parameters

• Common name: Cbz-{(1S,3S)-Ac5cOM}6-OMe
• Formula: C54 H80 N6 O16
• Calculated formula: C54 H80 N6 O16
• SMILES: 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)OC.O=C(C)C
• 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: 13.96 ± 0.01 Å
• b: 14.59 ± 0.02 Å
• c: 15.59 ± 0.02 Å
• α: 115.43 ± 0.04°
• β: 94.94 ± 0.04°
• γ: 96.77 ± 0.04°
• Cell volume: 2814 ± 6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No