Information card for entry 2011774

Structure parameters

• Chemical name: dimethyl (1R,8R)-1,11,11-trimethyl-2,3-diazatricyclo[6.2.1.0^2,6^]undecan-3,5- dien-4,5-dicarboxylate
• Formula: C16 H22 N2 O4
• Calculated formula: C16 H22 N2 O4
• SMILES: O(C(=O)c1nn2c(c1C(=O)OC)C[C@H]1CC[C@]2(C)C1(C)C)C
• Title of publication: Dimethyl (1<i>R</i>,8<i>R</i>)-1,11,11-trimethyl-2,3-diazatricyclo[6.2.1.0^2,6^]undeca-3,5-diene-4,5-dicarboxylate, a chiral molecule with an approximate centrosymmetric crystal structure
• Authors of publication: Bats, Jan W.; Grundl, Marc A.; Hashmi, A. Stephen K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: 208 - 210
• a: 7.3772 ± 0.0014 Å
• b: 20.063 ± 0.003 Å
• c: 10.4576 ± 0.0012 Å
• α: 90°
• β: 90.513 ± 0.012°
• γ: 90°
• Cell volume: 1547.8 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes