Information card for entry 2311312

Structure parameters

• Chemical name: 2-(Pyrrolidine-1-carbonyl)-4<i>H</i>-chromen-4-one
• Formula: C14 H13 N O3
• Calculated formula: C14 H13 N O3
• SMILES: O1C(=CC(=O)c2ccccc12)C(=O)N1CCCC1
• Title of publication: A comparison of the structures of some 2- and 3-substituted chromone derivatives: a structural study on the importance of the secondary carboxamide backbone for the inhibitory activity of MAO-B.
• Authors of publication: Gomes, Ligia R.; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Borges, Fernanda
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 11
• Pages of publication: 1270 - 1277
• a: 15.337 ± 0.006 Å
• b: 21.94 ± 0.008 Å
• c: 6.808 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2290.8 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No