Information card for entry 1545781

Structure parameters

• Formula: C14 H21 N O4 S
• Calculated formula: C14 H21 N O4 S
• SMILES: S(C(=O)C)[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: 14.811 ± 0.006 Å
• b: 5.342 ± 0.002 Å
• c: 19.823 ± 0.007 Å
• α: 90°
• β: 99.03 ± 0.02°
• γ: 90°
• Cell volume: 1549 ± 1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.1313
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No