Information card for entry 2311311

Structure parameters

• Chemical name: 3-(Pyrrolidine-1-carbonyl)-4<i>H</i>-chromen-4-one
• Formula: C14 H13 N O3
• Calculated formula: C14 H13 N O3
• SMILES: O1C=C(C(=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: 7.43 ± 0.003 Å
• b: 11.963 ± 0.006 Å
• c: 12.648 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1124.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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 all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No