Information card for entry 7213380

Structure parameters

• Formula: C12 H21 Br O2
• Calculated formula: C12 H21 Br O2
• SMILES: BrC1(C2(OCC(CO2)(C)C)CCCC1)C
• Title of publication: Considerations on the stereoselective synthesis of dibrominated spiro-1,3-dioxanes. Synthesis and stereochemistry of monobrominated precursors
• Authors of publication: Bogdan, Elena; Grosu, Ion; Mesaros, Eugen; Toupet, Loïc; Plé, Gerard; Mager, Sorin; Muntean, Luminita
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 21
• Pages of publication: 3635
• a: 12.232 ± 0.002 Å
• b: 9.102 ± 0.001 Å
• c: 12.322 ± 0.009 Å
• α: 90°
• β: 106.32 ± 0.03°
• γ: 90°
• Cell volume: 1316.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0818
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No