Information card for entry 2235025

Structure parameters

• Chemical name: <i>N</i>-[4-(4-Bromophenyl)thiazol-2-yl]-4-(piperidin-1-yl)butanamide
• Formula: C18 H22 Br N3 O S
• Calculated formula: C18 H22 Br N3 O S
• SMILES: Brc1ccc(cc1)c1nc(sc1)NC(=O)CCCN1CCCCC1
• Title of publication: <i>N</i>-[4-(4-Bromophenyl)thiazol-2-yl]-4-(piperidin-1-yl)butanamide
• Authors of publication: Ghabbour, Hazem A.; Kadi, Adnan A.; El-Subbagh, Hussein I.; Chia, Tze Shyang; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1665
• a: 6.8276 ± 0.0007 Å
• b: 9.2782 ± 0.0009 Å
• c: 14.5907 ± 0.0014 Å
• α: 88.812 ± 0.002°
• β: 86.085 ± 0.003°
• γ: 75.394 ± 0.002°
• Cell volume: 892.33 ± 0.15 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes