Information card for entry 4506412

Structure parameters

• Formula: C18 H22 N2 O6
• Calculated formula: C18 H22 N2 O6
• SMILES: O=C(O)[C@@H](NC(=O)[C@@H](NC(=O)COc1cc2ccccc2cc1)C)C.O
• 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: 5.7838 ± 0.0007 Å
• b: 8.6133 ± 0.0011 Å
• c: 36.312 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1809 ± 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: 0.0309
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No