Information card for entry 7118283

Structure parameters

• Formula: C27 H24 O3
• Calculated formula: C27 H24 O3
• SMILES: c1cccc2c1c([C@H]1C3=C(O[C@@H]1C(=O)c1ccccc1)CC(C)(CC3=O)C)ccc2.c1cccc2c1c([C@@H]1C3=C(O[C@H]1C(=O)c1ccccc1)CC(C)(CC3=O)C)ccc2
• Title of publication: Betaine mediated synthesis of annulated dihydrofurans from oxobis(methylthio)ketene acetals and N-butyl-N'-methyl ethane-1,2-diamine as precursors via NHC elimination.
• Authors of publication: Kumar, Atul; Maurya, Shivam; Pratap, Kemant; Srivastava, Suman
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 13
• Pages of publication: 2795 - 2798
• a: 18.7438 ± 0.0012 Å
• b: 5.9398 ± 0.0004 Å
• c: 19.1345 ± 0.0014 Å
• α: 90°
• β: 92.094 ± 0.006°
• γ: 90°
• Cell volume: 2128.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1223
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No