Information card for entry 1550835

Structure parameters

• Formula: C23 H21 Cl N2 O4 S
• Calculated formula: C23 H21 Cl N2 O4 S
• SMILES: S(=O)(=O)(N1CCC2=C(C1)C[C@@H]1[C@H](C2)C(=O)N(C1=O)c1ccccc1)c1ccc(Cl)cc1.S(=O)(=O)(N1CCC2=C(C1)C[C@H]1[C@@H](C2)C(=O)N(C1=O)c1ccccc1)c1ccc(Cl)cc1
• Title of publication: Rhodium catalyzed cycloisomerization and tandem Diels-Alder reaction for facile access to diverse bicyclic and tricyclic heterocycles
• Authors of publication: Breit, Bernhard; Zhou, Yirong; Nikbakht, Ali -; Bauer, Felix
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 30.444 ± 0.009 Å
• b: 6.0806 ± 0.0014 Å
• c: 11.172 ± 0.003 Å
• α: 90°
• β: 95.156 ± 0.014°
• γ: 90°
• Cell volume: 2059.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No