Information card for entry 1515414

Structure parameters

• Formula: C12 H18 N2 O
• Calculated formula: C12 H18 N2 O
• SMILES: CC(CCNC(=O)Nc1ccccc1)C
• Title of publication: Structurally simple lipid bilayer transport agents for chloride and bicarbonate
• Authors of publication: Andrews, Natalie J.; Haynes, Cally J. E.; Light, Mark E.; Moore, Stephen J.; Tong, Christine C.; Davis, Jeffery T.; Harrell Jr., William A.; Gale, Philip A.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 256
• a: 21.8777 ± 0.0007 Å
• b: 24.4332 ± 0.0008 Å
• c: 8.9667 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4793.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1841
• Residual factor for significantly intense reflections: 0.1143
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No