Information card for entry 1556246

Structure parameters

• Formula: C17 H24 Br N O2
• Calculated formula: C17 H24 Br N O2
• SMILES: Brc1ccc(cc1)[C@H]([C@H](N(C)C)C(=O)OC(C)(C)C)C=C.Brc1ccc(cc1)[C@@H]([C@@H](N(C)C)C(=O)OC(C)(C)C)C=C
• Title of publication: Synthesis of (±)-amathaspiramide F and discovery of an unusual stereocontrolling element for the [2,3]-Stevens rearrangement.
• Authors of publication: Soheili, Arash; Tambar, Uttam K.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 5138 - 5141
• a: 17.426 ± 0.002 Å
• b: 23.338 ± 0.003 Å
• c: 18.322 ± 0.002 Å
• α: 90°
• β: 101.814 ± 0.004°
• γ: 90°
• Cell volume: 7293.5 ± 1.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2349
• Residual factor for significantly intense reflections: 0.1063
• Weighted residual factors for significantly intense reflections: 0.2268
• Weighted residual factors for all reflections included in the refinement: 0.2965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.389
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No