Information card for entry 1512591

Structure parameters

• Formula: C14 H13 N O5 S
• Calculated formula: C14 H13 N O5 S
• SMILES: S([C@]12C(=O)NC(=O)[C@@H]2[C@@H](O)CC1)C(=O)c1ccc(O)cc1
• Title of publication: Nitrosporeusines A and B, Unprecedented Thioester-Bearing Alkaloids from the ArcticStreptomyces nitrosporeus
• Authors of publication: Yang, Aigang; Si, Longlong; Shi, Zhenping; Tian, Li; Liu, Dong; Zhou, Demin; Proksch, Peter; Lin, Wenhan
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 5366
• a: 8.103 ± 0.0003 Å
• b: 23.0098 ± 0.0008 Å
• c: 7.3274 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1366.18 ± 0.08 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No