Information card for entry 1556241

Structure parameters

• Formula: C17 H24 Br N O2
• Calculated formula: C17 H24 Br N O2
• SMILES: c1(cc(ccc1)Br)[C@H](C=C)[C@@H](N(C)C)C(=O)OC(C)(C)C.c1(cc(ccc1)Br)[C@@H](C=C)[C@H](N(C)C)C(=O)OC(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: 15.2176 ± 0.0006 Å
• b: 10.8644 ± 0.0005 Å
• c: 11.2048 ± 0.0005 Å
• α: 90°
• β: 107.152 ± 0.003°
• γ: 90°
• Cell volume: 1770.1 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0947
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No