Information card for entry 1545782

Structure parameters

• Formula: C12 H18 Br N O3
• Calculated formula: C12 H18 Br N O3
• SMILES: Br[C@@H](/C=C(C(=O)N1[C@@H](C(C)C)COC1=O)\C)C
• Title of publication: Remote Asymmetric Bromination Reaction with Vinylketene Silyl N,O-Acetal and Its Application to Total Synthesis of Pellasoren A.
• Authors of publication: Sekiya, Shinji; Okumura, Mao; Kubota, Kei; Nakamura, Tatsuya; Sekine, Daisuke; Hosokawa, Seijiro
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 2394 - 2397
• a: 10.006 ± 0.001 Å
• b: 6.2513 ± 0.0006 Å
• c: 10.8417 ± 0.0012 Å
• α: 90°
• β: 93.336 ± 0.003°
• γ: 90°
• Cell volume: 677 ± 0.12 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1814
• 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