Information card for entry 1503665

Structure parameters

• Formula: C14 H24 N2 O2
• Calculated formula: C14 H24 N2 O2
• SMILES: O=C1NCCCC[C@@H]1NC(=O)C1(CCCCC1)C
• Title of publication: Highly potent, orally available anti-inflammatory broad-spectrum chemokine inhibitors.
• Authors of publication: Fox, David J.; Reckless, Jill; Lingard, Hannah; Warren, Stuart; Grainger, David J.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2009
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 3591 - 3595
• a: 10.2116 ± 0.0002 Å
• b: 10.8607 ± 0.0003 Å
• c: 13.1256 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1455.7 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No