Information card for entry 7054624

Structure parameters

• Formula: C29 H45 N5 O8
• Calculated formula: C29 H45 N5 O8
• SMILES: O(C(=O)N[C@H](C(=O)N[C@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2[C@@H](C(=O)N[C@H](C(=O)OC)C)CC=CC2)C)CC=CC1)C)C(C)(C)C
• Title of publication: cis-2-Aminocyclohex-4-enecarboxylic acid as a new building block of helical foldamers
• Authors of publication: Kwon, Sunmi; Kang, Philjae; Choi, Moon-Gun; Choi, Soo Hyuk
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 5
• Pages of publication: 3221
• a: 9.2829 ± 0.0008 Å
• b: 17.955 ± 0.002 Å
• c: 23.143 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3857.3 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No