Information card for entry 2300429

Structure parameters

• Formula: C17 H23 N3 O5 S2
• Calculated formula: C17 H23 N3 O5 S2
• SMILES: S(=O)(=O)(/N=C1\SC=CN1)c1ccc(NC(=O)OC(C)(C)C)cc1.O=C(C)C
• Title of publication: Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?
• Authors of publication: Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2011
• Journal volume: 44
• Journal issue: 1
• Pages of publication: 213 - 215
• a: 7.811 ± 0.004 Å
• b: 17.503 ± 0.01 Å
• c: 15.892 ± 0.009 Å
• α: 90°
• β: 103.305 ± 0.017°
• γ: 90°
• Cell volume: 2114 ± 2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 2300339
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No