Information card for entry 4111006

Structure parameters

• Formula: C21 H25 N O4 S
• Calculated formula: C21 H25 N O4 S
• SMILES: S(=O)(=O)(N1CC2=C(C[C@]3(C(=C2C1)C)C(=O)OCCC3)C)c1ccc(cc1)C
• Title of publication: Highly Enantioselective Construction of a Chiral Spirocyclic Structure by the [2 + 2 + 2] Cycloaddition of Diynes andexo-Methylene Cyclic Compounds
• Authors of publication: Kyoji Tsuchikama; Yusuke Kuwata; Takanori Shibata
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 13686 - 13687
• a: 7.536 ± 0.005 Å
• b: 9.322 ± 0.005 Å
• c: 13.574 ± 0.006 Å
• α: 90°
• β: 90.09 ± 0.02°
• γ: 90°
• Cell volume: 953.6 ± 0.9 ų
• Cell temperature: 123.1 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 significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No