Information card for entry 1543331

Structure parameters

• Formula: C20 H18 Cl N O6
• Calculated formula: C20 H18 Cl N O6
• SMILES: Clc1cc2c(O[C@@H]3[C@](C2=O)([C@@H](C(=CC3)C(=O)OCC)C(=O)OCC)C#N)cc1
• Title of publication: Asymmetric Roadmap to Diverse Polycyclic Benzopyrans via Phosphine-Catalyzed Enantioselective [4 + 2]-Annulation Reaction
• Authors of publication: Danda, Adithi; Kesava-Reddy, Naredla; Golz, Christopher; Strohmann, Carsten; Kumar, Kamal
• Journal of publication: Organic Letters
• Year of publication: 2016
• a: 7.4088 ± 0.0002 Å
• b: 12.5634 ± 0.0003 Å
• c: 20.4594 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1904.36 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No