Information card for entry 1548930

Structure parameters

• Common name: 6'-(3-Bromophenyl)-7'-nitro-1',6',7',7a'-tetrahydro-3'<i>H</i>-spiro[indeno[1,2-<i>b</i>]quinoxaline-11,5'-pyrrolo[1,2-<i>c</i>]thiazole]
• Chemical name: 6'-(3-bromophenyl)-7'-nitro-1',6',7',7a'-tetrahydro-3'H-spiro [indeno[1,2-b]quinoxaline-11,5'-pyrrolo[1,2-c]thiazole]
• Formula: C26 H19 Br N4 O2 S
• Calculated formula: C26 H19 Br N4 O2 S
• SMILES: Brc1cc([C@H]2[C@]3(N4[C@@H]([C@@H]2N(=O)=O)CSC4)c2nc4c(nc2c2c3cccc2)cccc4)ccc1.Brc1cc([C@@H]2[C@@]3(N4[C@H]([C@H]2N(=O)=O)CSC4)c2nc4c(nc2c2c3cccc2)cccc4)ccc1
• Title of publication: 6'-(3-Bromophenyl)-7'-nitro-1',6',7',7a'-tetrahydro-3'<i>H</i>-spiro[indeno[1,2-<i>b</i>]quinoxaline-11,5'-pyrrolo[1,2-<i>c</i>]thiazole]
• Authors of publication: Muthuselvi, C.; Muthu, M.; Athimoolam, S.; Ravikumar, B.; Pandiarajan, S.; Krishnakumar, R. V.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 2
• Pages of publication: x180238
• a: 25.289 ± 0.005 Å
• b: 10.076 ± 0.002 Å
• c: 19.05 ± 0.004 Å
• α: 90 ± 0.03°
• β: 98.89 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 4795.9 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes