Information card for entry 2003297

Structure parameters

• Chemical name: 1-Methoxy-5,5,6,6-tetracyanobicyclo[2.2.2]oct-3-ene
• Formula: C13 H10 N4 O
• Calculated formula: C13 H10 N4 O
• SMILES: [C@]12(C=C[C@@H](C(C1(C#N)C#N)(C#N)C#N)CC2)OC
• Title of publication: Diels‒Alder Products of the Alkaloid ({-})-Thebaine with α-Chloroacrylnitrile and 1-Methoxy-1,3-cyclohexadiene with Tetracyanoethene
• Authors of publication: Schollmeyer, D.; Keilhofer, D.; Pindur, U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 502 - 505
• a: 7.5252 ± 0.0005 Å
• b: 9.398 ± 0.001 Å
• c: 17.29 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1222.78 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections: 0.1421
• Weighted residual factors for significantly intense reflections: 0.1407
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No