Information card for entry 1552317

Structure parameters

• Chemical name: 3-Ethyl-4-methyl-3-pyrrolin-2-one‒3-ethyl-4-methyl-3-pyrroline-2,5-dione (1/1)
• Formula: C14 H20 N2 O3
• Calculated formula: C14 H20 N2 O3
• SMILES: O=C1NCC(=C1CC)C.O=C1NC(=O)C(=C1CC)C
• Title of publication: 1:1 Co-crystal of 3-ethyl-4-methyl-3-pyrrolin-2-one and 3-ethyl-4-methyl-3-pyrroline-2,5-dione
• Authors of publication: Gehman, Zoë M.; Kassel, W. Scott; Piro, Nicholas A.
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 9
• Pages of publication: x191209
• a: 10.2673 ± 0.0017 Å
• b: 11.885 ± 0.002 Å
• c: 12.839 ± 0.002 Å
• α: 90.601 ± 0.003°
• β: 108.694 ± 0.002°
• γ: 108.797 ± 0.002°
• Cell volume: 1393.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes