Information card for entry 1547506

Structure parameters

• Formula: C34 H33 N O7 S
• Calculated formula: C34 H33 N O7 S
• SMILES: S(=O)(=O)(N1c2c(oc3c2cccc3)C(=CC(C1)(C(=O)OCC)CC(=C)C(=O)OCC)c1ccccc1)c1ccc(cc1)C
• Title of publication: Phosphine-Catalyzed Sequential [4 + 3] Domino Annulation/Allylic Alkylation Reaction of MBH Carbonates: Efficient Construction of Seven-Membered Heterocycles.
• Authors of publication: Chen, Junlong; Huang, You
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5609 - 5612
• a: 21.688 ± 0.002 Å
• b: 9.136 ± 0.0009 Å
• c: 30.698 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6082.5 ± 1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1934
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No