Information card for entry 7116175

Structure parameters

• Chemical name: (Z)-3-[(Phenylamino)methylene]chroman-2,4-dione
• Formula: C16 H11 N O3
• Calculated formula: C16 H11 N O3
• SMILES: O1C(=O)\C(C(=O)c2ccccc12)=C/Nc1ccccc1
• Title of publication: Discovery of two new classes of potent monoamine oxidase-B inhibitors by tricky chemistry.
• Authors of publication: Cagide, F.; Silva, T.; Reis, J.; Gaspar, A.; Borges, F.; Gomes, L. R.; Low, J. N.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 14
• Pages of publication: 2832
• a: 16.539 ± 0.003 Å
• b: 6.2596 ± 0.0012 Å
• c: 11.472 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1187.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No