Information card for entry 7230721

Structure parameters

• Formula: C40 H35 Cl N3 O5.5
• Calculated formula: C40 H35 Cl N3 O5.5
• SMILES: [C@]1([C@@H](C(=C(c2ccc(cc2)C)N1c1ccc(cc1)OC)C(=O)c1ccc(cc1)N(=O)=O)c1ccc(cc1)C)(C)C(=O)Nc1cc(ccc1)Cl.[C@@]1([C@H](C(=C(c2ccc(cc2)C)N1c1ccc(cc1)OC)C(=O)c1ccc(cc1)N(=O)=O)c1ccc(cc1)C)(C)C(=O)Nc1cc(ccc1)Cl.O
• Title of publication: Catalyst-free three-component synthesis of highly functionalized 2,3-dihydropyrroles
• Authors of publication: Wang, Dong; Li, Linna; Feng, Hairong; Sun, Hua; Almeida-Veloso, Fabrice; Charavin, Marine; Yu, Peng; Désaubry, Laurent
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 12
• Pages of publication: 2775
• a: 21.758 ± 0.005 Å
• b: 50.304 ± 0.005 Å
• c: 13.416 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14684 ± 7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No