Information card for entry 7119025

Structure parameters

• Chemical name: cyclonasturlexin
• Formula: C11 H10 N2 S2
• Calculated formula: C11 H10 N2 S2
• SMILES: S1c2cccc3[nH]cc(CN=C1SC)c23
• Title of publication: Unveiling the first indole-fused thiazepine: structure, synthesis and biosynthesis of cyclonasturlexin, a remarkable cruciferous phytoalexin
• Authors of publication: M. S. C. Pedras; Q. H. To
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 5880
• a: 9.2746 ± 0.0003 Å
• b: 10.8353 ± 0.0004 Å
• c: 11.1364 ± 0.0004 Å
• α: 91.652 ± 0.002°
• β: 103.923 ± 0.002°
• γ: 90.151 ± 0.002°
• Cell volume: 1085.75 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No