Information card for entry 4034275

Structure parameters

• Formula: C20 H20 N2 O7 S
• Calculated formula: C20 H20 N2 O7 S
• SMILES: S(=O)(=O)(N[C@H]1C=C[C@@H](OC(=O)C)[C@@H]1OCc1ccccc1)c1ccc(N(=O)=O)cc1
• Title of publication: Stereoselective Synthesis of Highly Functionalized 5- and 6-Membered Aminocyclitols Starting with a Readily Available 2-Azetidinone.
• Authors of publication: Achary, Raghavendra; Kim, Hyeong Rae; Lee, Hyeon-Kyu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4263 - 4272
• a: 10.7001 ± 0.0002 Å
• b: 7.5125 ± 0.0001 Å
• c: 12.3736 ± 0.0002 Å
• α: 90°
• β: 93.544 ± 0.001°
• γ: 90°
• Cell volume: 992.74 ± 0.03 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.04
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No