Information card for entry 7115909

Structure parameters

• Formula: C5 H10 Br2 O2
• Calculated formula: C5 H10 Br2 O2
• SMILES: C([C@]([C@H](CBr)O)(C)O)Br.C([C@@]([C@@H](CBr)O)(C)O)Br
• Title of publication: Studies towards the synthesis of halomon: asymmetric hexafunctionalisation of myrcene
• Authors of publication: D. Christopher Braddock; Alison X. Gao; Andrew J. P. White; Mariko Whyte
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13725
• a: 5.56972 ± 0.0001 Å
• b: 9.61673 ± 0.00017 Å
• c: 15.4286 ± 0.0003 Å
• α: 90°
• β: 97.5499 ± 0.0016°
• γ: 90°
• Cell volume: 819.23 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No