Information card for entry 7151843

Structure parameters

• Formula: C17 H21 Br O
• Calculated formula: C17 H21 Br O
• SMILES: Brc1ccc(cc1)[C@H]1CC(=C2CC[C@H](C[C@H]2O1)C)C
• Title of publication: An efficient synthesis of dihydro- and tetrahydropyrans via oxonium-ene cyclization reaction.
• Authors of publication: Bondalapati, Somasekhar; Reddy, Udagandla C.; Saha, Pipas; Saikia, Anil K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3428 - 3438
• a: 4.7575 ± 0.0002 Å
• b: 9.8672 ± 0.0004 Å
• c: 16.6178 ± 0.0006 Å
• α: 90°
• β: 92.21 ± 0.002°
• γ: 90°
• Cell volume: 779.51 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No