Information card for entry 2016725

Structure parameters

• Chemical name: N-benzyloxy-1H-benzotriazole-1-carboxamide
• Formula: C14 H12 N4 O2
• Calculated formula: C14 H12 N4 O2
• SMILES: C(=O)(NOCc1ccccc1)n1c2c(cccc2)nn1
• Title of publication: <i>N</i>-Benzyloxy-1<i>H</i>-benzotriazole-1-carboxamide: a hydrogen-bonded tetramer based upon a rare <i>R</i>~4~^4^(20) structural motif
• Authors of publication: Dilović, Ivica; Matković-Čalogović, Dubravka; Kos, Ivan; Biruš, Mladen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o434 - o436
• a: 13.4267 ± 0.0009 Å
• b: 20.6647 ± 0.0007 Å
• c: 11.0684 ± 0.0005 Å
• α: 90°
• β: 119.02 ± 0.004°
• γ: 90°
• Cell volume: 2685.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.0786
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No