Information card for entry 2006024

Structure parameters

• Formula: C20 H25 N3 O2
• Calculated formula: C20 H25 N3 O2
• SMILES: O=C1N(c2ccccc2)C(=O)N2N1[C@H]1C=C[C@H]2CCCCCCCC1.O=C1N(c2ccccc2)C(=O)N2N1[C@@H]1C=C[C@@H]2CCCCCCCC1
• Title of publication: 13-Phenyl-11,13,15-triazatricyclo[8.5.2.0^11,15^]heptadec-16-ene-12,14-dione
• Authors of publication: Tahir, M. N.; Ülkü, D.; Demir, A. S.; Mohammadi, M.; Özgül, E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 496 - 498
• a: 23.986 ± 0.003 Å
• b: 14.076 ± 0.002 Å
• c: 10.493 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3542.7 ± 1 ų
• Cell temperature: 295 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.056
• Goodness-of-fit parameter for significantly intense reflections: 0.86
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No