Information card for entry 4501666

Structure parameters

• Formula: C21 H22 N4 O3
• Calculated formula: C21 H22 N4 O3
• SMILES: c1ccccc1C[C@H]1COC(=O)N1C(=O)[C@@H]([C@H](c1ccccc1)N=N#N)CC
• Title of publication: trans-β2,3-Amino Acid-Based Supramolecular Synthons for Probing the Interrelationships between Structure, Torsion-Directed Assembly, and Isomorphism
• Authors of publication: Balamurugan, D.; Ramkumar, V.; Muraleedharan, K. M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 2460
• a: 9.2363 ± 0.0005 Å
• b: 12.18 ± 0.0011 Å
• c: 17.9414 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2018.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0785
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No