Information card for entry 4023246

Structure parameters

• Formula: C17 H19 N O2 S
• Calculated formula: C17 H19 N O2 S
• SMILES: S(=O)(=O)(N1[C@@H](C1)[C@H](c1ccccc1)C)c1ccc(cc1)C
• Title of publication: Investigation of a Flexible Enantiospecific Approach to Aziridines
• Authors of publication: Clare E. Jamookeeah; Christopher D. Beadle; Richard F. W. Jackson; Joseph P. A. Harrity
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1128 - 1130
• a: 6.2669 ± 0.0017 Å
• b: 7.288 ± 0.002 Å
• c: 17.483 ± 0.006 Å
• α: 90°
• β: 92.276 ± 0.019°
• γ: 90°
• Cell volume: 797.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.144
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2336
• Weighted residual factors for all reflections included in the refinement: 0.2661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No