Information card for entry 4103354

Structure parameters

• Formula: C28 H27 N O6 S
• Calculated formula: C28 H27 N O6 S
• SMILES: C1c2cc3ccccc3cc2[C@H]([C@@]2(COC(=O)N12)c1ccccc1)S(=O)(=O)c1ccc(cc1)C.O.O
• Title of publication: Memory of Chirality in Cascade Rearrangements of Enediynes
• Authors of publication: Malek Nechab; Damien Campolo; Julien Maury; Patricia Perfetti; Nicolas Vanthuyne; Didier Siri; Michèle P. Bertrand
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14742 - 14744
• a: 12.1663 ± 0.0005 Å
• b: 7.4545 ± 0.0002 Å
• c: 13.529 ± 0.0007 Å
• α: 90°
• β: 92.885 ± 0.001°
• γ: 90°
• Cell volume: 1225.44 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1792
• Residual factor for significantly intense reflections: 0.1177
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No