Information card for entry 7054621

Structure parameters

• Formula: C19 H33 N3 O7
• Calculated formula: C19 H33 N3 O7
• SMILES: O(C)C(=O)[C@@H](NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@@H](NC(=O)OC(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: 9.4237 ± 0.0006 Å
• b: 11.6936 ± 0.0007 Å
• c: 9.8675 ± 0.0007 Å
• α: 90°
• β: 95.103 ± 0.002°
• γ: 90°
• Cell volume: 1083.06 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0404
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No