Information card for entry 2209758

Structure parameters

• Chemical name: rel-(1R,4R,9R)-1-Acetyl-9-(1-pyrrolidinyl)-1,4-dihydro-1,4-ethanonaphthalene- 9-carbonitrile
• Formula: C19 H20 N2 O
• Calculated formula: C19 H20 N2 O
• SMILES: C1[C@@]([C@@H]2C=C[C@]1(c1c2cccc1)C(=O)C)(C#N)N1CCCC1.C1[C@]([C@H]2C=C[C@@]1(c1c2cccc1)C(=O)C)(C#N)N1CCCC1
• Title of publication: <i>rel</i>-(1<i>R</i>,4<i>R</i>,9<i>R</i>)-1-Acetyl-9-(1-pyrrolidinyl)-1,4-dihydro-1,4-ethanonaphthalene-9-carbonitrile: the major [4+2]-photocycloadduct of 1-acetonaphthone with 2-(1-pyrrolidinyl)propenenitrile
• 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: 8
• Pages of publication: o3245 - o3246
• a: 9.91 ± 0.002 Å
• b: 19.443 ± 0.003 Å
• c: 8.557 ± 0.002 Å
• α: 90°
• β: 112.8 ± 0.01°
• γ: 90°
• Cell volume: 1519.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα,rotatinganode
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No