Information card for entry 2104869

Structure parameters

• Chemical name: 3-(Amino-phenyl-methylene)chroman-2,4-dione
• Formula: C16 H11 N O3
• Calculated formula: C16 H11 N O3
• SMILES: O=C1Oc2ccccc2C(=O)/C1=C(/c1ccccc1)N
• Title of publication: Electron density studies on hydrogen bonding in two chromone derivatives
• Authors of publication: Małecka, Magdalena; Checińska, Lilianna; Rybarczyk-Pirek, Agnieszka; Morgenroth, Wolfgang; Paulmann, Carsten
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: 687 - 695
• a: 12.925 ± 0.003 Å
• b: 8.273 ± 0.002 Å
• c: 23.954 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2561.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.029
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections included in the refinement: 0.048
• RFsqd: 0.037
• Goodness-of-fit parameter for all reflections included in the refinement: 2.276
• Diffraction radiation wavelength: 0.6 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes