Information card for entry 2228814

Structure parameters

• Chemical name: Benzothiazol-2-amine‒3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2- carboxylic acid (1/1)
• Formula: C16 H16 N2 O5 S
• Calculated formula: C16 H16 N2 O5 S
• SMILES: n1c(N)sc2c1cccc2.O(C(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2O[C@H]1C=C2)C.n1c(N)sc2c1cccc2.O(C(=O)[C@H]1[C@@H](C(=O)O)[C@H]2O[C@@H]1C=C2)C
• Title of publication: Benzothiazol-2-amine‒3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (1/1)
• Authors of publication: Li, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o199
• a: 10.2737 ± 0.001 Å
• b: 10.4325 ± 0.0011 Å
• c: 15.0308 ± 0.0017 Å
• α: 90°
• β: 93.646 ± 0.001°
• γ: 90°
• Cell volume: 1607.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0942
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes