Information card for entry 4022676

Structure parameters

• Chemical name: Ethyl-4-nitro-3-piperidinopyrrole-2-carboxylate
• Formula: C25 H35 Cl3 N6 O8
• Calculated formula: C25 H35 Cl3 N6 O8
• SMILES: ClC(Cl)Cl.O=N(=O)c1c[nH]c(C(=O)OCC)c1N1CCCCC1
• Title of publication: An Efficient Highly Regioselective Synthesis of 2,3,4-Trisubstituted Pyrroles by Cycloaddition of Polarized Ketene S,S- and N,S- Acetals with Activated Methylene Isocyanides
• Authors of publication: N. C. Misra; K. Panda; H. Ila; H. Junjappa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1246 - 1251
• a: 9.592 ± 0.005 Å
• b: 10.049 ± 0.005 Å
• c: 16.587 ± 0.005 Å
• α: 102.764 ± 0.005°
• β: 100.327 ± 0.005°
• γ: 100.046 ± 0.005°
• Cell volume: 1495.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No