Information card for entry 7150548

Structure parameters

• Formula: C24 H23 N O4 S
• Calculated formula: C24 H23 N O4 S
• SMILES: S(=O)(=O)(N1CCCC#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: 8.4021 ± 0.0005 Å
• b: 11.957 ± 0.0009 Å
• c: 12.0405 ± 0.0008 Å
• α: 69.128 ± 0.006°
• β: 70.351 ± 0.005°
• γ: 84.942 ± 0.005°
• Cell volume: 1063.75 ± 0.14 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: 0.0486
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections: 1.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No