Information card for entry 1503825

Structure parameters

• Formula: C17 H21 Br O3
• Calculated formula: C17 H21 Br O3
• SMILES: BrC1=C([C@H](C(=O)OCCCC)O[C@H](C1)c1ccccc1)C.BrC1=C([C@@H](C(=O)OCCCC)O[C@@H](C1)c1ccccc1)C
• Title of publication: Stereoelectronic versus steric tuning in the prins cyclization reaction: synthesis of 2,6-trans pyranyl motifs.
• Authors of publication: Hu, Xu-Hong; Liu, Feng; Loh, Teck-Peng
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1741 - 1743
• a: 7.566 ± 0.0002 Å
• b: 9.7684 ± 0.0003 Å
• c: 11.5589 ± 0.0004 Å
• α: 88.897 ± 0.002°
• β: 85.825 ± 0.002°
• γ: 74.451 ± 0.002°
• Cell volume: 820.84 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No