Information card for entry 1547573

Structure parameters

• Formula: C17 H23 Br
• Calculated formula: C17 H23 Br
• SMILES: Br[C@H]1CC[C@@]2(c3ccccc3CC[C@H]2C1(C)C)C.Br[C@@H]1CC[C@]2(c3ccccc3CC[C@@H]2C1(C)C)C
• Title of publication: Chemodivergent, Tunable, and Selective Iodine(III)-Mediated Bromo-Functionalizations of Polyprenoids.
• Authors of publication: Grayfer, Tatyana D.; Retailleau, Pascal; Dodd, Robert H.; Dubois, Joëlle; Cariou, Kevin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4766 - 4769
• a: 7.4409 ± 0.0005 Å
• b: 10.1018 ± 0.0012 Å
• c: 11.3589 ± 0.0009 Å
• α: 68.534 ± 0.009°
• β: 75.635 ± 0.007°
• γ: 69.502 ± 0.009°
• Cell volume: 737.19 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No