Information card for entry 2020127

Structure parameters

• Chemical name: (±)-<i>N</i>-[(1<i>RS</i>,2<i>RS</i>,4<i>RS</i>)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl]acetamide
• Formula: C12 H21 N O
• Calculated formula: C12 H21 N O
• SMILES: O=C(N[C@H]1[C@@]2(CC[C@H](C1)C2(C)C)C)C.O=C(N[C@@H]1[C@]2(CC[C@@H](C1)C2(C)C)C)C
• Title of publication: Crystal structures of two (±)-exo-N-isobornylacetamides
• Authors of publication: Stepanovs, Dmitrijs; Posevins, Daniels; Turks, Maris
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1117
• a: 9.682 ± 0.0006 Å
• b: 10.654 ± 0.0003 Å
• c: 23.3676 ± 0.0007 Å
• α: 90°
• β: 97.184 ± 0.01°
• γ: 90°
• Cell volume: 2391.49 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1175
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes