Information card for entry 2229307

Structure parameters

• Chemical name: 6-Oxo-5-[(trifluoromethyl)sulfonyl]-1,2,4a,5,6,11b-hexahydro-1,3- dioxolo[4,5-<i>j</i>]phenanthridin-2-yl benzoate
• Formula: C22 H16 F3 N O7 S
• Calculated formula: C22 H16 F3 N O7 S
• SMILES: O=C(c1ccccc1)O[C@@H]1C=C[C@@H]2[C@@H](C1)c1cc3OCOc3cc1C(=O)N2S(=O)(=O)C(F)(F)F.O=C(c1ccccc1)O[C@H]1C=C[C@H]2[C@H](C1)c1cc3OCOc3cc1C(=O)N2S(=O)(=O)C(F)(F)F
• Title of publication: 6-Oxo-5-[(trifluoromethyl)sulfonyl]-1,2,4a,5,6,11b-hexahydro-1,3-dioxolo[4,5-<i>j</i>]phenanthridin-2-yl benzoate
• Authors of publication: Wu, Chunli; Li, Pan; Shi, Xiufang; Pan, Xiaotao; Wu, Jizhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o382
• a: 5.3521 ± 0.0005 Å
• b: 15.5146 ± 0.0016 Å
• c: 15.5615 ± 0.0014 Å
• α: 114.351 ± 0.002°
• β: 95.145 ± 0.001°
• γ: 97.072 ± 0.001°
• Cell volume: 1154.07 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1234
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes