Information card for entry 1556240

Structure parameters

• Formula: C17 H18 F3 N O4
• Calculated formula: C17 H18 F3 N O4
• SMILES: [C@@]1(CCCN1C(=O)C(F)(F)F)([C@H](C=C)c1cccc(O)c1)C(=O)OC.[C@]1(CCCN1C(=O)C(F)(F)F)([C@@H](C=C)c1cccc(O)c1)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: 9.3359 ± 0.0004 Å
• b: 10.747 ± 0.0004 Å
• c: 17.4403 ± 0.0007 Å
• α: 90°
• β: 104.217 ± 0.002°
• γ: 90°
• Cell volume: 1696.24 ± 0.12 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: 0.079
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No