Information card for entry 2007173

Structure parameters

• Chemical name: r-5-dimethylamino-1,1,c-6-trimethyl-2,t-6a-di-p-tolyl-1,1a,5,6,6a,6b-hexahydro- cis-1a-transoid-6a,6b-3,3a-diaza-cyclopro-pa[e]indene-4,4-dicarbonitrile
• Formula: C29 H33 N5
• Calculated formula: C29 H33 N5
• SMILES: N#CC1(N2N=C([C@H]3C(C)(C)[C@H]3[C@]2(c2ccc(cc2)C)[C@H](C)[C@@H]1N(C)C)c1ccc(cc1)C)C#N.N#CC1(N2N=C([C@@H]3C(C)(C)[C@@H]3[C@@]2(c2ccc(cc2)C)[C@@H](C)[C@H]1N(C)C)c1ccc(cc1)C)C#N
• Title of publication: Nonstereospecific 1,3-Dipolar Cycloaddition Reactions of Azomethine Ylides: Proof of the Structures for Four Diastereoisomeric [3+2] Cycloadducts
• Authors of publication: Breu, Josef; Range, Klaus-Jürgen; Weber, Andreas; Sauer, Jürgen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 509 - 513
• a: 16.246 ± 0.003 Å
• b: 10.8936 ± 0.0008 Å
• c: 20.173 ± 0.003 Å
• α: 90°
• β: 134.282 ± 0.009°
• γ: 90°
• Cell volume: 2555.9 ± 0.7 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• 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: 0.0656
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.1343
• Weighted residual factors for significantly intense reflections: 0.1252
• Goodness-of-fit parameter for all reflections: 0.965
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No