Information card for entry 1503526

Structure parameters

• Common name: RH-4-34
• Formula: C21 H26 N2 O4 S
• Calculated formula: C21 H26 N2 O4 S
• SMILES: S(=O)(=O)(N1CC[C@H]2[C@]3(C=C(N4C(=O)OCC4)[C@H](CC3)C2)C1)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@@H]2[C@@]3(C=C(N4C(=O)OCC4)[C@@H](CC3)C2)C1)c1ccc(cc1)C
• Title of publication: A tandem 1,3-H-shift-6π-electrocyclization-cyclic 2-amido-diene intramolecular Diels-Alder cycloaddition approach to BCD-Ring of atropurpuran.
• Authors of publication: Hayashi, Ryuji; Ma, Zhi-Xiong; Hsung, Richard P.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 252 - 255
• a: 13.6242 ± 0.0013 Å
• b: 10.5606 ± 0.001 Å
• c: 14.0237 ± 0.0013 Å
• α: 90°
• β: 107.306 ± 0.002°
• γ: 90°
• Cell volume: 1926.4 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No