Information card for entry 7158981

Structure parameters

• Formula: C18 H23 N3 O5
• Calculated formula: C18 H23 N3 O5
• SMILES: O(C(=O)N1C(=O)N(C(=O)C1CNC1C(=O)C=CC=CC=1)CC)C(C)(C)C
• Title of publication: New Amino acid, Hybrid Peptides and BODIPY Analogs: Synthesis and Evaluation of 2-Aminotroponyl-L-Alanine (ATA) Derivatives
• Authors of publication: Sharma, Nagendra K.; Gupta, Manish Kumar
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 12.8343 ± 0.0004 Å
• b: 8.2701 ± 0.0003 Å
• c: 17.3938 ± 0.0006 Å
• α: 90°
• β: 108.53 ± 0.004°
• γ: 90°
• Cell volume: 1750.48 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No