Information card for entry 4510840

Structure parameters

• Formula: C17 H26 Cl N O
• Calculated formula: C17 H26 Cl N O
• SMILES: ClCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C12CCCCC1)C3
• Title of publication: Synthesis and Anti-influenza A Virus Activity of 2,2-Dialkylamantadines and Related Compounds
• Authors of publication: Torres, Eva; Fernández, Roser; Miquet, Stéphanie; Font-Bardia, Mercè; Vanderlinden, Evelien; Naesens, Lieve; Vázquez, Santiago
• Journal of publication: ACS Medicinal Chemistry Letters
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1065
• a: 11.898 ± 0.004 Å
• b: 9.901 ± 0.009 Å
• c: 27.23 ± 0.005 Å
• α: 90°
• β: 101.02 ± 0.02°
• γ: 90°
• Cell volume: 3149 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1572
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.308
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No