Information card for entry 2238258

Structure parameters

• Chemical name: 5-[(1<i>R</i>,2<i>R</i>,4<i>R</i>)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-1<i>H</i>-tetrazole
• Formula: C12 H20 N4 O
• Calculated formula: C12 H20 N4 O
• SMILES: O([C@@]1(C[C@H]2CC[C@@]1(C2(C)C)C)c1[nH]nnn1)C
• Title of publication: 5-[(1<i>R</i>,2<i>R</i>,4<i>R</i>)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-1<i>H</i>-tetrazole
• Authors of publication: Bats, Jan W.; Schell, Peter; Engels, Joachim W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1028
• a: 13.298 ± 0.003 Å
• b: 13.608 ± 0.004 Å
• c: 14.356 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2597.9 ± 1.1 ų
• Cell temperature: 194 ± 2 K
• Ambient diffraction temperature: 194 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes