Information card for entry 2209891

Structure parameters

• Common name: dimethyl ester Tröger's base
• Chemical name: Dimethyl 6H,12H-5,11-methanodibenzo[b,f][1,5]diazocine-2,8-dicarboxylate
• Formula: C19 H18 N2 O4
• Calculated formula: C19 H18 N2 O4
• SMILES: O=C(OC)c1ccc2N3Cc4c(N(Cc2c1)C3)ccc(c4)C(=O)OC
• Title of publication: Dimethyl 6<i>H</i>,12<i>H</i>-5,11-methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine-2,8-dicarboxylate
• Authors of publication: Faroughi, Masoud; Try, Andrew C.; Turner, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3479 - o3480
• a: 12.941 ± 0.003 Å
• b: 8.1336 ± 0.0019 Å
• c: 15.26 ± 0.004 Å
• α: 90°
• β: 99.5 ± 0.004°
• γ: 90°
• Cell volume: 1584.2 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes