Information card for entry 2217550

Structure parameters

• Chemical name: Dimethyl 5,6,11,12-tetrahydro-5,11- methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine-2,8-diacetate
• Formula: C21 H22 N2 O4
• Calculated formula: C21 H22 N2 O4
• SMILES: O=C(OC)Cc1ccc2N3CN(Cc2c1)c1c(C3)cc(CC(=O)OC)cc1
• 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-diacetate
• Authors of publication: Faroughi, Masoud; Jensen, Paul; Try, Andrew C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o500 - o500
• a: 11.559 ± 0.001 Å
• b: 10.957 ± 0.001 Å
• c: 28.976 ± 0.003 Å
• α: 90°
• β: 100.08 ± 0.001°
• γ: 90°
• Cell volume: 3613.2 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes