Information card for entry 7118747

Structure parameters

• Formula: C10 H17 Br O2
• Calculated formula: C10 H17 Br O2
• SMILES: BrC(C)(C)[C@@H]1OC(=O)C[C@@H](CC1)C
• Title of publication: Organoselenium and DMAP co-catalysis: regioselective synthesis of medium-sized halolactones and bromooxepanes from unactivated alkenes.
• Authors of publication: Verma, Ajay; Jana, Sadhan; Durga Prasad, Ch; Yadav, Abhimanyu; Kumar, Sangit
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 22
• Pages of publication: 4179 - 4182
• a: 6.2235 ± 0.0004 Å
• b: 9.799 ± 0.0006 Å
• c: 9.2211 ± 0.0006 Å
• α: 90°
• β: 97.094 ± 0.002°
• γ: 90°
• Cell volume: 558.04 ± 0.06 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No