Information card for entry 4028302

Structure parameters

• Formula: C25 H27 N O6
• Calculated formula: C25 H27 N O6
• SMILES: C12=C3[C@H](CC[C@@H]2[C@H](CC2=C[C@@H](C[C@@]2([C@@H]1OC3=O)C)OC(=O)c1ccc(cc1)N(=O)=O)C)C
• Title of publication: Asymmetric Total Synthesis of Caribenol A via an Intramolecular Diels-Alder Reaction
• Authors of publication: Jing-Chun Han; Lian-Zhu Liu; Yuan-Yuan Chang; Guo-Zong Yue; Jie Guo; Li-Yan Zhou; Chuang-Chuang Li; Zhen Yang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5492 - 5504
• a: 10.28 ± 0.002 Å
• b: 10.274 ± 0.002 Å
• c: 10.758 ± 0.002 Å
• α: 90°
• β: 96.23 ± 0.03°
• γ: 90°
• Cell volume: 1129.5 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No