Information card for entry 2210366

Structure parameters

• Chemical name: rel-(1R,4R,9R)-1-Acetyl-9-(1-piperidinyl)-1,4-dihydro-1,4-ethanonaphthalene- 9-carbonitrile
• Formula: C20 H22 N2 O
• Calculated formula: C20 H22 N2 O
• SMILES: N1([C@@]2([C@@H]3c4c(cccc4)[C@](C2)(C=C3)C(=O)C)C#N)CCCCC1
• Title of publication: <i>rel</i>-(1<i>R</i>,4<i>R</i>,9<i>R</i>)-1-Acetyl-9-(1-piperidinyl)-1,4-dihydro-1,4-ethanonaphthalene-9-carbonitrile
• Authors of publication: Döpp, Dietrich; Kruse, Claudia; Flörke, Ulrich; Henkel, Gerald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3904 - o3906
• a: 8.869 ± 0.002 Å
• b: 10.552 ± 0.002 Å
• c: 17.902 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1675.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes