Information card for entry 4108970

Structure parameters

• Formula: C17 H22 N2 O2
• Calculated formula: C17 H22 N2 O2
• SMILES: O=C1N(N(C(C1)(C)C)Cc1ccccc1)C(=O)/C=C/CC
• Title of publication: The Role of Achiral Pyrazolidinone Templates in Enantioselective Diels-Alder Reactions: Scope, Limitations, and Conformational Insights
• Authors of publication: Mukund P. Sibi; Levi M. Stanley; Xiaoping Nie; Lakshmanan Venkatraman; Mei Liu; Craig P. Jasperse
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 395 - 405
• a: 10.653 ± 0.002 Å
• b: 14.545 ± 0.003 Å
• c: 21.789 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3376.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.174
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No