Information card for entry 1520306

Structure parameters

• Common name: JR2068S3M
• Formula: C12 H19 N O3
• Calculated formula: C12 H19 N O3
• SMILES: O[C@]([C@@H](C=C)C)(C(=O)C(=O)N1CCCC1)C.O[C@@]([C@H](C=C)C)(C(=O)C(=O)N1CCCC1)C
• Title of publication: α-Crotyl-α-difluoroboranyloxy-amides: Structure and Reactivity of Isolable Intermediates in Stereospecific α-Ketol Rearrangements.
• Authors of publication: Roßbach, Jan; Harms, Klaus; Koert, Ulrich
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 3122 - 3125
• a: 11.0623 ± 0.0004 Å
• b: 9.4884 ± 0.0004 Å
• c: 11.6015 ± 0.0005 Å
• α: 90°
• β: 90.961 ± 0.004°
• γ: 90°
• Cell volume: 1217.56 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0782
• 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