Information card for entry 2236490

Structure parameters

• Chemical name: 1-[1-(2,1,3-Benzoxadiazol-5-ylmethyl)-1<i>H</i>-1,2,3-triazol-4-yl]hexan-1-one
• Formula: C15 H17 N5 O2
• Calculated formula: C15 H17 N5 O2
• SMILES: o1nc2c(n1)cc(cc2)Cn1nnc(c1)C(=O)CCCCC
• Title of publication: 1-[1-(2,1,3-Benzoxadiazol-5-ylmethyl)-1<i>H</i>-1,2,3-triazol-4-yl]hexan-1-one
• Authors of publication: Key, Jessie A.; Cairo, Christopher W.; McDonald, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3132
• a: 16.5752 ± 0.0016 Å
• b: 5.5429 ± 0.0005 Å
• c: 16.2452 ± 0.0016 Å
• α: 90°
• β: 91.3612 ± 0.0013°
• γ: 90°
• Cell volume: 1492.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.057
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes