Information card for entry 4027649

Structure parameters

• Chemical name: Phaeosphaeride A - RRR Enantiomer
• Formula: C15 H23 N O5
• Calculated formula: C15 H23 N O5
• SMILES: C1(=O)C2=C(C(=C)N1OC)O[C@@H]([C@]([C@@H]2O)(C)O)CCCCC
• Title of publication: Total Synthesis and Biological Activity of the Proposed Structure of Phaeosphaeride A
• Authors of publication: Anthoula Chatzimpaloglou; Maria P. Yavropoulou; Karien E. Rooij; Ralf Biedermann; Uwe Mueller; Stefan Kaskel; Vasiliki Sarli
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9659 - 9667
• a: 10.213 ± 0.002 Å
• b: 5.204 ± 0.001 Å
• c: 15.962 ± 0.003 Å
• α: 90°
• β: 100.28 ± 0.03°
• γ: 90°
• Cell volume: 834.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1225
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1906
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.88561 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No