Information card for entry 2311155

Structure parameters

• Chemical name: 4-Bromomethyl-6-<i>tert</i>-butyl-2<i>H</i>-chromen-2-one
• Formula: C14 H15 Br O2
• Calculated formula: C14 H15 Br O2
• SMILES: C(c1cc(=O)oc2ccc(cc12)C(C)(C)C)Br
• Title of publication: 4-Bromo-methyl-6-tert-butyl-2H-chromen-2-one.
• Authors of publication: Nagarajaiah, H.; Puttaraju, K. B.; Shivashankar, K.; Begum, Noor Shahina
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 7
• Pages of publication: o1056
• a: 10.3311 ± 0.0019 Å
• b: 16.83 ± 0.003 Å
• c: 7.3374 ± 0.0014 Å
• α: 90°
• β: 97.518 ± 0.003°
• γ: 90°
• Cell volume: 1264.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No