Information card for entry 7248920

Structure parameters

• Common name: (E)-3-(((4H-1,2,4-triazol-4-yl)imino)methyl)-7-(diethylamino)-2H-chromen-2-one
• Chemical name: Compound 11
• Formula: C16 H17 N5 O2
• Calculated formula: C16 H17 N5 O2
• Title of publication: Heterocycles as supramolecular handles for crystal engineering: a case study with 7-(diethylamino)coumarin derivatives
• Authors of publication: Castro, Geraldyne; Romero-Ávila, Margarita; Farfán, Norberto; Arcos-Ramos, Rafael; Maldonado-Domínguez, Mauricio
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 29
• Pages of publication: 20824 - 20836
• a: 14.3674 ± 0.001 Å
• b: 10.3669 ± 0.0007 Å
• c: 10.6054 ± 0.0006 Å
• α: 90°
• β: 103.165 ± 0.007°
• γ: 90°
• Cell volume: 1538.11 ± 0.18 ų
• Cell temperature: 121.6 ± 0.5 K
• Ambient diffraction temperature: 121.6 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No