Information card for entry 2240692

Structure parameters

• Chemical name: 5,11-Dihydropyrido[2,3-<i>b</i>][1,4]benzodiazepin-6-one
• Formula: C12 H9 N3 O
• Calculated formula: C12 H9 N3 O
• SMILES: O=C1Nc2c(Nc3ccccc13)nccc2
• Title of publication: Crystal structure of 5,11-dihydropyrido[2,3-<i>b</i>][1,4]benzodiazepin-6-one
• Authors of publication: Riad, Noura M.; Zlotos, Darius P.; Holzgrabe, Ulrike
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o304 - o305
• a: 3.7598 ± 0.0005 Å
• b: 10.2467 ± 0.0014 Å
• c: 12.8768 ± 0.0017 Å
• α: 104.628 ± 0.006°
• β: 96.616 ± 0.005°
• γ: 98.009 ± 0.004°
• Cell volume: 469.43 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes