Information card for entry 2104803

Structure parameters

• Common name: isopropyl Tr\:oger's base
• Chemical name: 2,8-bis(i-propyl)-6H,12H-5,11-methanodibenzo[bf][1,5]diazocine
• Formula: C21 H26 N2
• Calculated formula: C21 H26 N2
• SMILES: CC(c1ccc2c(c1)CN1CN2Cc2c1ccc(c2)C(C)C)C
• 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: 14.985 ± 0.003 Å
• b: 11.195 ± 0.002 Å
• c: 10.746 ± 0.0018 Å
• α: 90°
• β: 104.873 ± 0.002°
• γ: 90°
• Cell volume: 1742.3 ± 0.6 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 3
• 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: 0.0977
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes