Information card for entry 2218798

Structure parameters

• Common name: Paquette 1603
• Chemical name: 7-Bromo-4b-methyl-7,8-dihydro-4b<i>H</i>-9-thia-8a-azafluorene 9,9-dioxide
• Formula: C12 H12 Br N O2 S
• Calculated formula: C12 H12 Br N O2 S
• SMILES: c1cccc2[C@@]3(C=C[C@H](CN3S(=O)(=O)c12)Br)C.c1cccc2[C@]3(C=C[C@@H](CN3S(=O)(=O)c12)Br)C
• Title of publication: 7-Bromo-4b-methyl-7,8-dihydro-4b<i>H</i>-9-thia-8a-azafluorene 9,9-dioxide
• Authors of publication: Gallucci, Judith C.; Dura, Robert D.; Paquette, Leo A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1303
• a: 14.397 ± 0.0003 Å
• b: 7.8912 ± 0.0001 Å
• c: 11.4652 ± 0.0002 Å
• α: 90°
• β: 103.009 ± 0.001°
• γ: 90°
• Cell volume: 1269.13 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.487
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes