Information card for entry 1508632

Structure parameters

• Formula: C34 H30 Cl3 N O2 S
• Calculated formula: C34 H30 Cl3 N O2 S
• SMILES: ClC(Cl)Cl.N1([C@H](CC(=C[C@H]1C)c1cc2c(cc1)cccc2)c1cccc2c1cccc2)S(=O)(=O)c1ccc(cc1)C.ClC(Cl)Cl.N1([C@@H](CC(=C[C@@H]1C)c1cc2c(cc1)cccc2)c1cccc2c1cccc2)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Cobalt(III) porphyrin catalyzed aza-Diels-Alder reaction.
• Authors of publication: Wakabayashi, Ryota; Kurahashi, Takuya; Matsubara, Seijiro
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4794 - 4797
• a: 10.6082 ± 0.0017 Å
• b: 11.042 ± 0.0019 Å
• c: 14.459 ± 0.002 Å
• α: 72.785 ± 0.003°
• β: 75.236 ± 0.003°
• γ: 79.948 ± 0.003°
• Cell volume: 1555.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.253
• Weighted residual factors for all reflections included in the refinement: 0.2867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No