Information card for entry 1529374

Structure parameters

• Formula: C22 H20 N2 O2 S
• Calculated formula: C22 H20 N2 O2 S
• SMILES: c1(ccccc1)[C@H]1C(c2ccccc2)=N[C@@H](c2ccccc2)N1S(=O)(=O)C.c1(ccccc1)[C@@H]1C(c2ccccc2)=N[C@H](c2ccccc2)N1S(=O)(=O)C
• Title of publication: [3 + 2] Cycloaddition/Oxidative Aromatization Sequence via Photoredox Catalysis: One-Pot Synthesis of Oxazoles from 2H-Azirines and Aldehydes.
• Authors of publication: Zeng, Ting-Ting; Xuan, Jun; Ding, Wei; Wang, Kuan; Lu, Liang-Qiu; Xiao, Wen-Jing
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 16
• Pages of publication: 4070 - 4073
• a: 11.5958 ± 0.0016 Å
• b: 12.0999 ± 0.0017 Å
• c: 14.031 ± 0.002 Å
• α: 90°
• β: 97.891 ± 0.002°
• γ: 90°
• Cell volume: 1950 ± 0.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No