Information card for entry 1549966

Structure parameters

• Chemical name: Ethyl 6'-cyano-7'-phenyl-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: C30 H24 N4 O2 S
• Calculated formula: C30 H24 N4 O2 S
• SMILES: S1C[C@H]2N([C@@]3(c4c(c5nc6c(nc35)cccc6)cccc4)[C@](C(=O)OCC)(C#N)[C@@H]2c2ccccc2)C1.S1C[C@@H]2N([C@]3(c4c(c5nc6c(nc35)cccc6)cccc4)[C@@](C(=O)OCC)(C#N)[C@H]2c2ccccc2)C1
• Title of publication: Ethyl 6'-cyano-7'-phenyl-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.; Athimoolam, S.; Srinivasan, N.; Ravikumar, B.; Pandiarajan, S.; Krishnakumar, R. V.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 9
• Pages of publication: x181286
• a: 18.6131 ± 0.0013 Å
• b: 18.2243 ± 0.0013 Å
• c: 15.8867 ± 0.0011 Å
• α: 90°
• β: 110.757 ± 0.001°
• γ: 90°
• Cell volume: 5039.2 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0808
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes