Information card for entry 2200341

Structure parameters

• Chemical name: 2-Bromo-2-propyl 2-(5-tert-butyl-1,3-xylyl) ketone
• Formula: C16 H23 Br O
• Calculated formula: C16.0001 H23.0003 Br0.9999 O
• SMILES: Cc1cc(cc(c1C(=O)C(C)(C)Br)C)C(C)(C)C
• Title of publication: 2-Bromo-2-propyl 2-(5-<i>tert</i>-butyl-1,3-xylyl) ketone
• Authors of publication: Robinson, Paul D.; Sandrock, Paul; Xie, Songwen; Meyers, Cal Y.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: o555 - o557
• a: 11.669 ± 0.004 Å
• b: 11.7771 ± 0.0016 Å
• c: 6.175 ± 0.0012 Å
• α: 101.711 ± 0.014°
• β: 95.71 ± 0.03°
• γ: 75.948 ± 0.017°
• Cell volume: 805 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.19
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No