Information card for entry 1517421

Structure parameters

• Formula: C23 H21 N O3 S
• Calculated formula: C23 H21 N O3 S
• SMILES: S(=O)(=O)(N1C=C(OCC1c1ccccc1)c1ccccc1)c1ccc(C)cc1
• Title of publication: Rhodium-Catalyzed Transannulation of N-Sulfonyl-1,2,3-triazoles and Epoxides: Regioselective Synthesis of Substituted 3,4-Dihydro-2H-1,4-oxazines.
• Authors of publication: Ma, Xueji; Pan, Shanfei; Wang, Hangxiang; Chen, Wanzhi
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4554
• a: 6.387 ± 0.0002 Å
• b: 16.5721 ± 0.0008 Å
• c: 37.2128 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3938.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No