Information card for entry 2008473

Structure parameters

• Chemical name: 5-benzyloxy-1[H]-phenyltetrazole
• Formula: C14 H12 N4 O
• Calculated formula: C14 H12 N4 O
• SMILES: O(c1nnnn1c1ccccc1)Cc1ccccc1
• Title of publication: 5-Benzyloxy-1-phenyltetrazole: catalytic transfer hydrogenolysis of benzyl ethers
• Authors of publication: Brigas, Amadeu F.; Clegg, William; Johnstone, Robert A.W.; Mendonca, Ricardo F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 778 - 781
• a: 9.5461 ± 0.0015 Å
• b: 6.251 ± 0.001 Å
• c: 20.773 ± 0.003 Å
• α: 90°
• β: 98.008 ± 0.004°
• γ: 90°
• Cell volume: 1227.5 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0902
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes