Information card for entry 2108830

Structure parameters

• Formula: C12 H13 N3 O
• Calculated formula: C12 H13 N3 O
• SMILES: O=c1n2c(nc3ccc(N)cc13)CCCC2
• Title of publication: Structural insight from intermolecular interactions and energy framework analyses of 2-substituted 6,7,8,9-tetrahydro-11<i>H</i>-pyrido[2,1-b]quinazolin-11-ones
• Authors of publication: Tojiboev, Akmaljon G.; Elmuradov, Burkhon Zh.; Mouhib, Halima; Turgunov, Kambarali K.; Abdurazakov, Askar Sh.; Makhmadiyarova, Charos E.; Tashkhodjaev, Bakhodir; Mirzaev, Sirojiddin Z.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 3
• a: 9.6282 ± 0.0003 Å
• b: 9.5416 ± 0.0004 Å
• c: 11.6064 ± 0.0004 Å
• α: 90°
• β: 99.863 ± 0.003°
• γ: 90°
• Cell volume: 1050.5 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes