Information card for entry 4506415

Structure parameters

• Formula: C18 H20 N2 O5
• Calculated formula: C18 H20 N2 O5
• SMILES: O=C(O)[C@@H](NC(=O)[C@@H](NC(=O)COc1c2ccccc2ccc1)C)C
• Title of publication: On Crystal versus Fiber Formation in Dipeptide Hydrogelator Systems.
• Authors of publication: Houton, Kelly A.; Morris, Kyle L.; Chen, Lin; Schmidtmann, Marc; Jones, James T. A.; Serpell, Louise C.; Lloyd, Gareth O.; Adams, Dave J.
• Journal of publication: Langmuir : the ACS journal of surfaces and colloids
• Year of publication: 2012
• Journal volume: 28
• Journal issue: 25
• Pages of publication: 9797 - 9806
• a: 4.968 ± 0.0006 Å
• b: 9.6339 ± 0.0014 Å
• c: 35.173 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1683.4 ± 0.4 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: 0.0676
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No