Information card for entry 4036924

Structure parameters

• Chemical name: (3R,3aS,9bR)-diethyl 3-(2-methoxyphenyl)-8-nitro-4-oxo-1,3a,4,9b- tetrahydrochromeno[4,3-b]pyrrole-2,2(3H)-dicarboxylate
• Formula: C24 H24 N2 O9
• Calculated formula: C24 H24 N2 O9
• SMILES: O1c2c([C@@H]3NC([C@H]([C@@H]3C1=O)c1ccccc1OC)(C(=O)OCC)C(=O)OCC)cc(N(=O)=O)cc2
• Title of publication: Organocatalytic Doubly Annulative Approach to 3,4-Dihydrocoumarins Bearing a Fused Pyrrolidine Scaffold.
• Authors of publication: Kowalczyk, Dorota; Albrecht, Łukasz
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6800 - 6807
• a: 6.788 ± 0.0001 Å
• b: 13.1767 ± 0.0003 Å
• c: 25.9973 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2325.29 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0281
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No