Information card for entry 4116054

Structure parameters

• Chemical name: (2S,3R,4S)-5,5-diphenyl-2-methoxycarbonyl-3-(4-methoxyphenyl)- 4-nitropyrrolidine
• Formula: C25 H24 N2 O5
• Calculated formula: C25 H24 N2 O5
• SMILES: O=C(OC)[C@H]1NC([C@@H](N(=O)=O)[C@@H]1c1ccc(OC)cc1)(c1ccccc1)c1ccccc1
• Title of publication: Origins of the Loss of Concertedness in Pericyclic Reactions: Theoretical Prediction and Direct Observation of Stepwise Mechanisms in [3 + 2] Thermal Cycloadditions
• Authors of publication: Silvia Vivanco; Begoña Lecea; Ana Arrieta; Pilar Prieto; Iñaki Morao; Anthony Linden; Fernando P. Cossío
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 6078 - 6092
• a: 10.797 ± 0.002 Å
• b: 22.824 ± 0.004 Å
• c: 8.768 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2160.7 ± 0.9 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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 significantly intense reflections: 0.0399
• Weighted residual factors for all reflections included in the refinement: 0.0359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.767
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No