Information card for entry 1555554

Structure parameters

• Formula: C28 H24 O6 S2
• Calculated formula: C28 H24 O6 S2
• SMILES: s1c(c2ccccc2)c(c(c1C=O)C)C(=O)OC.s1c(c2ccccc2)c(c(c1C=O)C)C(=O)OC
• Title of publication: Access to Thiophene and 1H-Pyrrole via Amine-Initiated (3 + 2) Annulation and Aromatization Cascade Reaction of β'-Acetoxy Allenoate and 1,2-Bisnucleophile.
• Authors of publication: Ni, Chunjie; Wang, MingLi; Tong, Xiaofeng
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2240 - 2243
• a: 16.268 ± 0.003 Å
• b: 7.4469 ± 0.0012 Å
• c: 22.374 ± 0.004 Å
• α: 90°
• β: 110.413 ± 0.003°
• γ: 90°
• Cell volume: 2540.3 ± 0.8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No