Information card for entry 8107029

Structure parameters

• Formula: C14 H14 Br Cl N2 O S
• Calculated formula: C14 H14 Br Cl N2 O S
• SMILES: Brc1sc(nc1c1ccc(cc1)C)NC(=O)CCCCl
• Title of publication: Crystal structure of N-(5-bromo-4-(p-tolyl)thiazol-2-yl)-4-chlorobutanamide, C14H14BrClN2OS
• Authors of publication: Ghabbour, Hazem A.; Al-Omar, Mohamed A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 859 - 860
• a: 9.8377 ± 0.0005 Å
• b: 9.6008 ± 0.0005 Å
• c: 17.5784 ± 0.0011 Å
• α: 90°
• β: 113.107 ± 0.004°
• γ: 90°
• Cell volume: 1527.08 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0724
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No