Information card for entry 2211056

Structure parameters

• Common name: 4,10-dibromo-2,8-diethyl ester Tröger's base
• Chemical name: 4,10-Dibromo-2,8-di(ethoxycarbonyl)-6H,12H-5,11-methanodibenzo[b,f][1,5] diazocine
• Formula: C21 H20 Br2 N2 O4
• Calculated formula: C21 H20 Br2 N2 O4
• SMILES: CCOC(=O)c1cc(Br)c2c(c1)CN1CN2Cc2c1c(Br)cc(c2)C(=O)OCC
• Title of publication: Diethyl 4,10-dibromo-5,11-methano-6<i>H</i>,12<i>H</i>-dibenzo[<i>b</i>,<i>f</i>][1,5]diazocine-2,8-dicarboxylate
• Authors of publication: Bhuiyan, M. Delower H.; Try, Andrew C.; Klepetko, John; Turner, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4887 - o4888
• a: 10.858 ± 0.002 Å
• b: 13.017 ± 0.003 Å
• c: 14.325 ± 0.003 Å
• α: 90°
• β: 97.333 ± 0.003°
• γ: 90°
• Cell volume: 2008.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes