Information card for entry 7056389

Structure parameters

• Formula: C13 H18 N2 O5
• Calculated formula: C13 H18 N2 O5
• SMILES: O(c1nc(ccc1N)C(=O)OC)CC(=O)OC(C)(C)C
• Title of publication: Characterization of aggregated morphologies derived from mono- and bis-arylbenzamides – potential alpha-helix mimetics
• Authors of publication: Kulikov, Oleg V.; Sevryugina, Yulia V.; Mehmood, Arshad; Saraogi, Ishu
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 15
• Pages of publication: 7417 - 7423
• a: 7.7375 ± 0.0015 Å
• b: 8.0667 ± 0.0016 Å
• c: 12.449 ± 0.003 Å
• α: 86.51 ± 0.03°
• β: 88.96 ± 0.03°
• γ: 64.82 ± 0.03°
• Cell volume: 701.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0941
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No