Information card for entry 1556244

Structure parameters

• Formula: C16 H19 Br2 N O3
• Calculated formula: C16 H19 Br2 N O3
• SMILES: [C@@]1(CCCN1)(C(=O)OC)[C@H](C=C)c1c(cc(c(c1)OC)Br)Br.[C@]1(CCCN1)(C(=O)OC)[C@@H](C=C)c1c(cc(c(c1)OC)Br)Br
• 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: 10.361 ± 0.002 Å
• b: 15.234 ± 0.003 Å
• c: 10.793 ± 0.002 Å
• α: 90°
• β: 90.876 ± 0.005°
• γ: 90°
• Cell volume: 1703.4 ± 0.6 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: 0.0322
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No