Information card for entry 7115908

Structure parameters

• Formula: C10 H20 Br2 O4
• Calculated formula: C10 H20 Br2 O4
• SMILES: CC([C@@H](CC[C@]([C@@H](CBr)O)(CBr)O)O)(C)O
• 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: 5.2172 ± 0.0003 Å
• b: 12.8186 ± 0.0006 Å
• c: 21.7125 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1452.07 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No