Information card for entry 2230062

Structure parameters

• Chemical name: <i>rac</i>-(1<i>R</i>,2<i>S</i>,6<i>R</i>,7<i>R</i>)-4-{[(1<i>E</i>)-(2-Chlorophenyl)methylidene]amino}-1-isopropyl-7-methyl-4-azatricyclo[5.2.2.0^2,6^]undec-8-ene-3,5-dione
• Formula: C21 H23 Cl N2 O2
• Calculated formula: C21 H23 Cl N2 O2
• SMILES: Clc1ccccc1/C=N/N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(CC[C@@]2(C)C=C1)C(C)C.Clc1ccccc1/C=N/N1C(=O)[C@@H]2[C@H](C1=O)[C@]1(CC[C@]2(C)C=C1)C(C)C
• Title of publication: <i>rac</i>-(1<i>R</i>,2<i>S</i>,6<i>R</i>,7<i>R</i>)-4-{[(1<i>E</i>)-(2-Chlorophenyl)methylidene]amino}-1-isopropyl-7-methyl-4-azatricyclo[5.2.2.0^2,6^]undec-8-ene-3,5-dione
• Authors of publication: Huang, Jian-Xin; Duan, Wen-Gui; Ma, Xian-Li; Mo, Qi-Jin; Liang, Yin-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1251
• a: 18.505 ± 0.009 Å
• b: 27.012 ± 0.013 Å
• c: 7.63 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3814 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 32
• Hermann-Mauguin space group symbol: P b a 2
• Hall space group symbol: P 2 -2ab
• Residual factor for all reflections: 0.1265
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes