Information card for entry 7054622

Structure parameters

• Formula: C29 H47 N5 O9
• Calculated formula: C29 H47 N5 O9
• SMILES: O(C)C(=O)[C@@H](NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@@H](NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C)C.O
• 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: 9.4408 ± 0.0003 Å
• b: 11.5247 ± 0.0003 Å
• c: 15.054 ± 0.0004 Å
• α: 90°
• β: 91.567 ± 0.0015°
• γ: 90°
• Cell volume: 1637.3 ± 0.08 ų
• Cell temperature: 301.4 K
• Ambient diffraction temperature: 301.4 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: 0.0726
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No