Information card for entry 1566247

Structure parameters

• Formula: C15 H17 N3 O5 S
• Calculated formula: C15 H17 N3 O5 S
• SMILES: S(=O)(=O)(N/N=C1/CCC[C@H]2[C@]31OC[C@H]2C3)c1ccc(N(=O)=O)cc1
• Title of publication: Enantioselective crossed intramolecular [2+2] photocycloaddition reactions mediated by a chiral chelating Lewis acid
• Authors of publication: Rigotti, Thomas; Schwinger, Daniel P.; Graßl, Raphaela; Jandl, Christian; Bach, Thorsten
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2378 - 2384
• a: 6.5937 ± 0.0006 Å
• b: 22.424 ± 0.002 Å
• c: 10.7128 ± 0.0011 Å
• α: 90°
• β: 97.951 ± 0.003°
• γ: 90°
• Cell volume: 1568.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No