Information card for entry 1516246

Structure parameters

• Common name: exo-3,5,5-trimethyl-1-(2,2-trimethylpropanoyl)-7-oxo- 3,3a,4,5,6,7-hexahydro-2H-indene-2,2-dicarbonitrile
• Chemical name: exo-3,5,5-trimethyl-1-(2,2-trimethylpropanoyl)-7-oxo-3,3a,4,5,6,7- hexahydro-2H-indene-2,2-dicarbonitrile
• Formula: C19 H24 N2 O2
• Calculated formula: C19 H24 N2 O2
• SMILES: O=C1CC(C[C@H]2C1=C(C([C@@H]2C)(C#N)C#N)C(=O)C(C)(C)C)(C)C.O=C1CC(C[C@@H]2C1=C(C([C@H]2C)(C#N)C#N)C(=O)C(C)(C)C)(C)C
• Title of publication: Photocycloaddition of cyclohex-2-enones to alkylidenemalononitriles (1,1-dicyanoalkenes).
• Authors of publication: Lohmeyer, Britta; Margaretha, Paul
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2005
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 637 - 640
• a: 17.287 ± 0.007 Å
• b: 12.249 ± 0.007 Å
• c: 17.804 ± 0.01 Å
• α: 90°
• β: 103.09 ± 0.04°
• γ: 90°
• Cell volume: 3672 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1081
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No