Information card for entry 7120075

Structure parameters

• Formula: C22 H24 N4 O4
• Calculated formula: C22 H24 N4 O4
• SMILES: c1ccccc1COC(=O)c1ccccc1n1cc(CNC(=O)OC(C)(C)C)nn1
• Title of publication: Towards a fragment-based approach in gelator design: halogen effects leading to thixotropic, mouldable and self-healing systems in aryl-triazolyl amino acid-based gelators!
• Authors of publication: Srivastava, Bhartendu K.; Manheri, Muraleedharan K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 32
• Pages of publication: 4485 - 4488
• a: 5.3164 ± 0.0001 Å
• b: 11.583 ± 0.0003 Å
• c: 17.1059 ± 0.0004 Å
• α: 84.2779 ± 0.0012°
• β: 82.5641 ± 0.0012°
• γ: 85.7426 ± 0.0012°
• Cell volume: 1037.31 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No