Information card for entry 1503800

Structure parameters

• Common name: Cbz-{(1S,3S)-Ac5cOM}8-OMe
• Formula: C65 H101 N8 O21.5
• Calculated formula: C65 H101 N8 O21.5
• SMILES: c1(ccccc1)COC(=O)N[C@@]1(C[C@H](CC1)OC)C(=O)N[C@@]1(C[C@H](CC1)OC)C(=O)N[C@@]1(C[C@H](CC1)OC)C(=O)N[C@@]1(C[C@H](CC1)OC)C(=O)N[C@@]1(C[C@H](CC1)OC)C(=O)N[C@@]1(C[C@H](CC1)OC)C(=O)N[C@@]1(C[C@H](CC1)OC)C(=O)N[C@@]1(C[C@H](CC1)OC)C(=O)OC.O.O.O
• 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: 17.6345 ± 0.001 Å
• b: 19.8515 ± 0.0012 Å
• c: 19.6951 ± 0.0011 Å
• α: 90°
• β: 93.955 ± 0.003°
• γ: 90°
• Cell volume: 6878.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1187
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No