Information card for entry 2007174

Structure parameters

• Chemical name: c-2-dimethylamino-r-1,1,5-trimethyl-6-(4-methyl-benzoyl)-t-7a-p-tolyl- 1,2,5,7a-tetrahydro-pyrrolizine-3,3-dicarbonitrile
• Formula: C29 H32 N4 O
• Calculated formula: C29 H32 N4 O
• SMILES: O=C(C1=C[C@]2(N(C1(C)C)C([C@@H](N(C)C)[C@H]2C)(C#N)C#N)c1ccc(cc1)C)c1ccc(cc1)C.O=C(C1=C[C@@]2(N(C1(C)C)C([C@H](N(C)C)[C@@H]2C)(C#N)C#N)c1ccc(cc1)C)c1ccc(cc1)C
• 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: 12.156 ± 0.002 Å
• b: 14.537 ± 0.0011 Å
• c: 14.499 ± 0.0014 Å
• α: 90°
• β: 100.352 ± 0.011°
• γ: 90°
• Cell volume: 2520.4 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0556
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.1016
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.159
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No