Information card for entry 4025644

Structure parameters

• Formula: C35 H40 N2 O9 S
• Calculated formula: C35 H40 N2 O9 S
• SMILES: S(=O)(=O)(Oc1c(OC)cc([C@H]2C[C@@H]3O[C@]2(C(=O)CC3)C(=O)[O-])cc1)C.O[C@@H]([C@H]1[NH+]2CC[C@@H](C1)[C@H](C2)C=C)c1ccnc2ccccc12
• Title of publication: Catalytic Asymmetric Synthesis of theendo-6-Aryl-8-oxabicyclo[3.2.1]oct-3-en-2-one Natural Product fromLigusticum chuanxingvia 1,3-Dipolar Cycloaddition of a Formyl-Derived Carbonyl Ylide Using Rh2(S-TCPTTL)4
• Authors of publication: Naoyuki Shimada; Taiki Hanari; Yasunobu Kurosaki; Koji Takeda; Masahiro Anada; Hisanori Nambu; Motoo Shiro; Shunichi Hashimoto
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6039 - 6042
• a: 6.85647 ± 0.00012 Å
• b: 14.9418 ± 0.0003 Å
• c: 31.6799 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3245.54 ± 0.11 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No