Information card for entry 4032374

Structure parameters

• Formula: C15 H20 N2 O2
• Calculated formula: C15 H20 N2 O2
• SMILES: C1(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N1CCC
• Title of publication: Comparative Study of the Synthesis and Structural and Physicochemical Properties of Diketopiperazines vs Aza-diketopiperazines.
• Authors of publication: Regenass, Pierre; Bosc, Damien; Riché, Stéphanie; Gizzi, Patrick; Hibert, Marcel; Karmazin, Lydia; Ganesan, A.; Bonnet, Dominique
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 8.4252 ± 0.0003 Å
• b: 9.1913 ± 0.0004 Å
• c: 17.9879 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1392.96 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No