Information card for entry 2008692

Structure parameters

• Chemical name: (±)-(3'aα,4'β,6'aα)-1',3',3'a,6'a-Tetrahydro-5,5,N,N- tetramethyl-spiro[1,3-dioxane-2,2'(1'H)-pentalene]-4'- acetamide
• Formula: C17 H27 N O3
• Calculated formula: C17 H27 N O3
• SMILES: O=C(N(C)C)C[C@H]1C=C[C@H]2[C@@H]1CC1(C2)OCC(CO1)(C)C.O=C(N(C)C)C[C@@H]1C=C[C@@H]2[C@H]1CC1(C2)OCC(CO1)(C)C
• Title of publication: (+/-)-(3'aα,4'α,6'aα)-3',3'a,4',6'a-Tetrahydro-5,5,<i>N</i>,<i>N</i>-tetramethylspiro[1,3-dioxane-2,2'(1'<i>H</i>)-pentalene]-4'-acetamide, a triclinic crystal structure with local monoclinic pseudosymmetry
• Authors of publication: Jan W. Bats; Öhlinger, Stefan H.; Mulzer, Johann
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1158 - 1160
• a: 9.485 ± 0.0013 Å
• b: 11.769 ± 0.002 Å
• c: 14.596 ± 0.002 Å
• α: 104.889 ± 0.012°
• β: 96.663 ± 0.012°
• γ: 90.451 ± 0.009°
• Cell volume: 1562.8 ± 0.4 ų
• Cell temperature: 135 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.052
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No