Information card for entry 2201702

Structure parameters

• Formula: C13 H15 N O3 S
• Calculated formula: C13 H15 N O3 S
• SMILES: S1(=O)(=O)[C@@H]2[C@@H](ON=C2c2ccccc2)[C@H]1CCC.S1(=O)(=O)[C@H]2[C@H](ON=C2c2ccccc2)[C@@H]1CCC
• Title of publication: <i>exo</i>-7-Phenyl-3-<i>n</i>-propyl-5-oxa-2-thia-6-azabicyclo[3.2.0^1,4^]hept-6-ene 2,2-dioxide
• Authors of publication: Gainsford, Graeme J.; Woolhouse, Anthony D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o715 - o716
• a: 12.593 ± 0.005 Å
• b: 5.081 ± 0.002 Å
• c: 20.169 ± 0.008 Å
• α: 90°
• β: 104.028 ± 0.015°
• γ: 90°
• Cell volume: 1252 ± 0.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes