Information card for entry 2237717

Structure parameters

• Chemical name: (6'<i>R</i>*,7'<i>R</i>*)-7'-(1,3,-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1,2,5',6',7',7a',3'',4''-octahydro-1'<i>H</i>,2''<i>H</i>-dispiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',3''-[1]benzopyran]-2,4''-dione
• Formula: C40 H29 N3 O3 S
• Calculated formula: C40 H29 N3 O3 S
• SMILES: c1ccccc1n1cc(c(c2ccccc2)n1)[C@H]1[C@@H]2CSCN2[C@]2([C@@]31C(=O)c1ccccc1OC3)C(=O)c1cccc3c1c2ccc3.c1ccccc1n1cc(c(c2ccccc2)n1)[C@@H]1[C@H]2CSCN2[C@@]2([C@]31C(=O)c1ccccc1OC3)C(=O)c1cccc3c1c2ccc3
• Title of publication: (6'<i>R</i>*,7'<i>R</i>*)-7'-(1,3,-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1,2,5',6',7',7a',3'',4''-octahydro-1'<i>H</i>,2''<i>H</i>-dispiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',3''-[1]benzopyran]-2,4''-dione
• Authors of publication: Murugan, J.; Haribabu, J.; Reddy, B. S. R.; Rajarajan, G.; Murugavel, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o493 - o494
• a: 9.9924 ± 0.0006 Å
• b: 13.2317 ± 0.0008 Å
• c: 13.2867 ± 0.0008 Å
• α: 116.9 ± 0.003°
• β: 92.325 ± 0.002°
• γ: 98.518 ± 0.003°
• Cell volume: 1537.79 ± 0.17 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: 0.0793
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes