Information card for entry 2242793

Structure parameters

• Chemical name: 3,4-Dihydro-2-(2,4-dioxo-6-methylpyran-3-ylidene)-4-(4-pyridin-4-yl)-1,5-benzodiazepine
• Formula: C20 H17 N3 O3
• Calculated formula: C20 H17 N3 O3
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3,4-dihydro-2-(2,4-dioxo-6-methylpyran-3-ylidene)-4-(4-pyridin-4-yl)-1,5-benzodiazepine
• Authors of publication: El Ghayati, Lhoussaine; Ramli, Youssef; Hökelek, Tuncer; Labd Taha, Mohamed; Mague, Joel T.; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 94 - 98
• a: 10.509 ± 0.009 Å
• b: 7.435 ± 0.006 Å
• c: 21.367 ± 0.016 Å
• α: 90°
• β: 103.041 ± 0.015°
• γ: 90°
• Cell volume: 1626 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0577
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes