Information card for entry 1556242

Structure parameters

• Formula: C17 H21 Br2 N O3
• Calculated formula: C17 H21 Br2 N O3
• SMILES: [C@]1(CCCN1C)([C@@H](c1c(cc(c(c1)OC)Br)Br)C=C)C(=O)OC.[C@@]1(CCCN1C)([C@H](c1c(cc(c(c1)OC)Br)Br)C=C)C(=O)OC
• 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: 9.626 ± 0.004 Å
• b: 14.7 ± 0.005 Å
• c: 13.253 ± 0.005 Å
• α: 90°
• β: 108.098 ± 0.005°
• γ: 90°
• Cell volume: 1782.5 ± 1.2 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: 0.0436
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No