Information card for entry 2021739

Structure parameters

• Common name: Tetrahydrotetrazole 5
• Chemical name: 1,2-Di-<i>tert</i>-butyl 3-phenyl-1<i>H</i>,2<i>H</i>,3<i>H</i>,10b<i>H</i>-[1,2,3,4]tetrazolo[5,1-<i>a</i>]isoquinoline-1,2-dicarboxylate
• Formula: C25 H30 N4 O4
• Calculated formula: C25 H30 N4 O4
• SMILES: O(C(=O)N1N(N2C=Cc3ccccc3C2N1C(=O)OC(C)(C)C)c1ccccc1)C(C)(C)C
• Title of publication: Structural verification of a tetrahydrotetrazole compound
• Authors of publication: Breton, Gary W.; Hahn, Lauren A.; Martin, Kenneth L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• a: 9.2613 ± 0.0019 Å
• b: 10.882 ± 0.002 Å
• c: 23.583 ± 0.005 Å
• α: 90°
• β: 95.54 ± 0.03°
• γ: 90°
• Cell volume: 2365.6 ± 0.8 ų
• Cell temperature: 90 ± 0.3 K
• Ambient diffraction temperature: 90 ± 0.3 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: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes