Information card for entry 1556245

Structure parameters

• Formula: C17 H24 Br N O2
• Calculated formula: C17 H24 Br N O2
• SMILES: c1(c(cccc1)Br)[C@@H]([C@@H](C(=O)OC(C)(C)C)N(C)C)C=C.c1(c(cccc1)Br)[C@H]([C@H](C(=O)OC(C)(C)C)N(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: 9.858 ± 0.003 Å
• b: 17.593 ± 0.004 Å
• c: 10.405 ± 0.003 Å
• α: 90°
• β: 100.114 ± 0.002°
• γ: 90°
• Cell volume: 1776.5 ± 0.8 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: 0.0329
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No