Information card for entry 4517868

Structure parameters

• Formula: C21 H33 N O3
• Calculated formula: C21 H33 N O3
• SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCCCCCCCCCC
• Title of publication: Amino Acid-Containing Phase-Selective Organogelators: A Water-Based Delivery System for Oil Spill Treatment
• Authors of publication: Chen, Jun; Boott, Charlotte E.; Lewis, Lev; Siu, Andrew; Al-Debasi, Renad; Carta, Veronica; Fogh, Amanda A.; Kurek, Daniel Z.; Wang, Lilo; MacLachlan, Mark J.; Hum, Gabriel
• Journal of publication: ACS Omega
• Year of publication: 2020
• a: 12.7623 ± 0.00006 Å
• b: 28.938 ± 0.00009 Å
• c: 5.3229 ± 0.00004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1965.83 ± 0.018 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1168
• Residual factor for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections: 0.2805
• Weighted residual factors for significantly intense reflections: 0.2774
• Weighted residual factors for all reflections included in the refinement: 0.2687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0336
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No