Information card for entry 4036733

Structure parameters

• Formula: C34 H26 N4
• Calculated formula: C34 H26 N4
• SMILES: N1=C(C[C@@H]([C@@]1(C#N)[C@]1(N=C(C[C@@H]1c1ccccc1)c1ccccc1)C#N)c1ccccc1)c1ccccc1.N1=C(C[C@H]([C@]1(C#N)[C@@]1(N=C(C[C@H]1c1ccccc1)c1ccccc1)C#N)c1ccccc1)c1ccccc1
• Title of publication: 3,4-Dihydro-2H-pyrrole-2-carbonitriles: Useful Intermediates in the Synthesis of Fused Pyrroles and 2,2'-Bipyrroles.
• Authors of publication: Nebe, Marco M.; Kucukdisli, Murat; Opatz, Till
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 10
• Pages of publication: 4112 - 4121
• a: 11.6051 ± 0.0005 Å
• b: 22.0708 ± 0.001 Å
• c: 21.4258 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5487.9 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No