Information card for entry 4123235

Structure parameters

• Formula: C24 H27 N O4 S
• Calculated formula: C24 H27 N O4 S
• SMILES: S(=O)(=O)(c1[nH]cc(C(Cc2ccccc2)C(=O)OC(C)(C)C)c1)c1ccc(cc1)C
• Title of publication: Catalytic Divergent Synthesis of 3H or 1H Pyrroles by [3 + 2] Cyclization of Allenoates with Activated Isocyanides.
• Authors of publication: Liao, Jia-Yu; Shao, Pan-Lin; Zhao, Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 628 - 631
• a: 24.358 ± 0.003 Å
• b: 8.0579 ± 0.0009 Å
• c: 11.2629 ± 0.0013 Å
• α: 90°
• β: 100.201 ± 0.003°
• γ: 90°
• Cell volume: 2175.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No