Information card for entry 7150546

Structure parameters

• Formula: C22 H19 N O4 S
• Calculated formula: C22 H19 N O4 S
• SMILES: S(=O)(=O)(N1CC#Cc2ccccc2C#CCC1C(=O)OC)c1ccc(cc1)C
• 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: 6.8047 ± 0.0002 Å
• b: 11.9451 ± 0.0007 Å
• c: 12.7864 ± 0.0009 Å
• α: 111.921 ± 0.006°
• β: 94.992 ± 0.005°
• γ: 92.605 ± 0.004°
• Cell volume: 957.09 ± 0.1 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No