Information card for entry 2004117

Structure parameters

• Chemical name: 4-phenyl-2,4,6-triazatricyclo[5.4.2.0^2,6^]tridec-12-ene-3,5-dione
• Formula: C16 H17 N3 O2
• Calculated formula: C16 H17 N3 O2
• SMILES: O=C1N(c2ccccc2)C(=O)N2N1[C@@H]1CCCC[C@H]2C=C1
• Title of publication: An Almost Planar Hydrazine Moiety in a Diels‒Alder Adduct
• Authors of publication: Brock, C. P.; Demir, A. S.; Watt, D. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2434 - 2437
• a: 10.3828 ± 0.0007 Å
• b: 12.2813 ± 0.0007 Å
• c: 10.931 ± 0.0009 Å
• α: 90°
• β: 91.207 ± 0.006°
• γ: 90°
• Cell volume: 1393.55 ± 0.17 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 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: 0.1125
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections: 0.1181
• Weighted residual factors for significantly intense reflections: 0.095
• Goodness-of-fit parameter for all reflections: 1.016
• Goodness-of-fit parameter for significantly intense reflections: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No