Information card for entry 2104800

Structure parameters

• Common name: diethyltroegersbase
• Chemical name: 2,8-diethyl-1,5-methanodibenzodiazocine
• Formula: C19 H22 N2
• Calculated formula: C19 H22 N2
• SMILES: CCc1ccc2c(c1)CN1CN2Cc2c1ccc(c2)CC
• Title of publication: Structures of alkyl-substituted Tröger's base derivatives illustrate the importance of <i>Z</i>' for packing in the absence of strong crystal synthons
• Authors of publication: Vande Velde, Christophe M. L.; Tylleman, Benoît; Zeller, Matthias; Sergeyev, Sergey
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: 472 - 481
• a: 10.9907 ± 0.0011 Å
• b: 13.8123 ± 0.0014 Å
• c: 17.224 ± 0.0017 Å
• α: 71.469 ± 0.001°
• β: 88.621 ± 0.002°
• γ: 70.319 ± 0.001°
• Cell volume: 2324.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes