Information card for entry 4028052

Structure parameters

• Formula: C23 H33 N5 O9 S
• Calculated formula: C23 H33 N5 O9 S
• SMILES: S(=O)(=O)(CC[C@@H]1OC(O[C@H]1[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C(=O)OC)(C)C)c1nnnn1c1ccccc1
• Title of publication: Asymmetric Syntheses of APTO and AETD: the β-Amino Acid Fragments within Microsclerodermins C, D, and E
• Authors of publication: Stephen G. Davies; Ai M. Fletcher; Emma M. Foster; James A. Lee; Paul M. Roberts; James E. Thomson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2500 - 2510
• a: 9.9357 ± 0.0005 Å
• b: 5.3382 ± 0.0005 Å
• c: 25.56 ± 0.003 Å
• α: 90°
• β: 90.009 ± 0.007°
• γ: 90°
• Cell volume: 1355.7 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections: 0.2431
• Weighted residual factors for significantly intense reflections: 0.2365
• Weighted residual factors for all reflections included in the refinement: 0.2431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0363
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No