Information card for entry 7150547

Structure parameters

• Formula: C20 H21 N O4 S
• Calculated formula: C20 H21 N O4 S
• Title of publication: Synthesis and aromatisation of cyclic enediyne-containing amino acids
• Authors of publication: Kaiser, Jasper; van Esseveldt, Bart C. J.; Segers, Margot J. A.; van Delft, Floris L.; Smits, Jan M. M.; Butterworth, Sam; Rutjes, Floris P. J. T.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 695 - 705
• a: 8.6566 ± 0.0007 Å
• b: 12.0779 ± 0.0008 Å
• c: 35.5 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3711.7 ± 0.5 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections: 0.1452
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections: 1.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No