Information card for entry 2228793

Structure parameters

• Chemical name: 4-(Piperidin-1-yl)-4<i>H</i>-benzo[<i>b</i>]tetrazolo[1,5- <i>d</i>][1,4]diazepin-5(6<i>H</i>)-one
• Formula: C14 H16 N6 O
• Calculated formula: C14 H16 N6 O
• SMILES: O=C1Nc2ccccc2n2c(C1N1CCCCC1)nnn2
• Title of publication: 4-(Piperidin-1-yl)-4<i>H</i>-benzo[<i>b</i>]tetrazolo[1,5-<i>d</i>][1,4]diazepin-5(6<i>H</i>)-one
• Authors of publication: Nichol, Gary S.; Xu, Zhigang; Kaiser, Christine E.; Hulme, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o23 - o24
• a: 8.821 ± 0.0007 Å
• b: 13.1802 ± 0.001 Å
• c: 13.4476 ± 0.0011 Å
• α: 105.549 ± 0.002°
• β: 99.49 ± 0.002°
• γ: 106.623 ± 0.002°
• Cell volume: 1392.99 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0571
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes