Information card for entry 2213562

Structure parameters

• Chemical name: 9,10,11,12-Tetrachloro-12b-hydroxy-2,12c-dimethyl-3a,5,6,12c-tetrahydro Thiazalo[4,5-c][1,4]oxazepino[5,4-a]isoindol-8-one hydrate
• Formula: C15 H14 Cl4 N2 O4 S
• Calculated formula: C15 H14 Cl4 N2 O4 S
• SMILES: S1[C@H]2OCCN3C(=O)c4c(c(Cl)c(Cl)c(Cl)c4Cl)[C@@]3(O)[C@]2(N=C1C)C.O.S1[C@@H]2OCCN3C(=O)c4c(c(Cl)c(Cl)c(Cl)c4Cl)[C@]3(O)[C@@]2(N=C1C)C.O
• Title of publication: 9,10,11,12-Tetrachloro-12b-hydroxy-2,12c-dimethyl-3a,5,6,12c-tetrahydrothiazalo[4,5-<i>c</i>][1,4]oxazepino[5,4-<i>a</i>]isoindol-8-one monohydrate
• Authors of publication: Hoong-Kun Fun; Jeannie Bee-Jan Teh; Da-Qing Chen; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2319 - o2320
• a: 8.0229 ± 0.0001 Å
• b: 9.9314 ± 0.0002 Å
• c: 11.8275 ± 0.0002 Å
• α: 68.407 ± 0.001°
• β: 80.964 ± 0.001°
• γ: 81.615 ± 0.001°
• Cell volume: 861.4 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes