Information card for entry 2201447

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>endo</i>-4-Phenyl-7-<i>n</i>-propyl-2-oxa-6-thia-3-azabicyclo[3.2.0^1,4^]hept-3-ene 6,6-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: 10
• Pages of publication: o1043 - o1044
• a: 5.282 ± 0.004 Å
• b: 11.241 ± 0.003 Å
• c: 22.588 ± 0.006 Å
• α: 79.65 ± 0.02°
• β: 89.67 ± 0.04°
• γ: 76.58 ± 0.03°
• Cell volume: 1282.4 ± 1.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes