Information card for entry 1515938

Structure parameters

• Common name: DA201109
• Chemical name: 2-[({[(naphthalen-1-yloxy)acetyl]amino}acetyl)amino]propanoic acid
• Formula: C17 H18 N2 O5
• Calculated formula: C17 H18 N2 O5
• SMILES: OC(=O)[C@@H](NC(=O)CNC(=O)COc1c2c(ccc1)cccc2)C
• Title of publication: The delicate balance between gelation and crystallisation: structural and computational investigations
• Authors of publication: Adams, Dave J.; Morris, Kyle; Chen, Lin; Serpell, Louise C.; Bacsa, John; Day, Graeme M.
• Journal of publication: Soft Matter
• Year of publication: 2010
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 4144
• a: 9.917 ± 0.001 Å
• b: 11.1123 ± 0.0011 Å
• c: 28.247 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3112.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0767
• 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