Information card for entry 2210190

Structure parameters

• Chemical name: <i>rel</i>-(1R,4R,9R)-1-Acetyl-9-(azepan-1-yl)-1,4-dihydro- 1,4-ethanonaphthalene-9-carbonitrile
• Formula: C21 H24 N2 O
• Calculated formula: C21 H24 N2 O
• SMILES: O=C([C@@]12c3ccccc3[C@@H]([C@@](N3CCCCCC3)(C1)C#N)C=C2)C.O=C([C@]12c3ccccc3[C@H]([C@](N3CCCCCC3)(C1)C#N)C=C2)C
• Title of publication: <i>rel</i>-(1<i>R</i>,4<i>R</i>,9<i>R</i>)-1-Acetyl-9-(azepan-1-yl)-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: o3735 - o3736
• a: 13.362 ± 0.004 Å
• b: 9.718 ± 0.002 Å
• c: 13.757 ± 0.004 Å
• α: 90°
• β: 99.72 ± 0.01°
• γ: 90°
• Cell volume: 1760.7 ± 0.8 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: 0.0646
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes