Information card for entry 1550484

Structure parameters

• Chemical name: Ethyl 6'-cyano-7'-(<i>p</i>-tolyl)-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]-6'-carboxylate
• Formula: C31 H26 N4 O2 S
• Calculated formula: C31 H26 N4 O2 S
• SMILES: S1C[C@@H]2N([C@]3(c4ccccc4c4nc5c(nc34)cccc5)[C@](C(=O)OCC)([C@H]2c2ccc(cc2)C)C#N)C1.S1C[C@H]2N([C@@]3(c4ccccc4c4nc5c(nc34)cccc5)[C@@](C(=O)OCC)([C@@H]2c2ccc(cc2)C)C#N)C1
• Title of publication: Ethyl 6'-cyano-7'-(<i>p</i>-tolyl)-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]-6'-carboxylate
• Authors of publication: Muthuselvi, C.; Muthu, M.; Athimoolam, S.; Ravikumar, B.; Pandiarajan, S.; Srinivasan, N.; Krishnakumar, R. V.
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 1
• Pages of publication: x190010
• a: 10.5467 ± 0.0017 Å
• b: 11.6469 ± 0.0019 Å
• c: 12.942 ± 0.002 Å
• α: 108.321 ± 0.003°
• β: 102.108 ± 0.003°
• γ: 110.887 ± 0.003°
• Cell volume: 1313.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes