Information card for entry 2238030

Structure parameters

• Chemical name: (1<i>S</i>,3'<i>S</i>,3a'<i>R</i>,6'<i>S</i>)-6'-(2-Chlorophenyl)-3'-[(2<i>R</i>,3<i>S</i>)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-2-oxo-3',3'a,4',6'-tetrahydro-2<i>H</i>,2'<i>H</i>-spiro[acenaphthylene-1,1'-pyrrolo[1,2-<i>c</i>][1,3]thiazole]-2',2'-dicarbonitrile
• Formula: C41 H29 Cl N4 O3 S
• Calculated formula: C41 H29 Cl N4 O3 S
• SMILES: COc1ccc(cc1)N1C(=O)[C@@H]([C@@H]1[C@@H]1[C@H]2CS[C@@H](N2[C@]2(C1(C#N)C#N)c1cccc3c1c(C2=O)ccc3)c1ccccc1Cl)c1ccccc1
• Title of publication: (1<i>S</i>,3'<i>S</i>,3a'<i>R</i>,6'<i>S</i>)-6'-(2-Chlorophenyl)-3'-[(2<i>R</i>,3<i>S</i>)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-2-oxo-3',3'a,4',6'-tetrahydro-2<i>H</i>,2'<i>H</i>-spiro[acenaphthylene-1,1'-pyrrolo[1,2-<i>c</i>][1,3]thiazole]-2',2'-dicarbonitrile
• Authors of publication: Devi, Seenivasan Karthiga; Srinivasan, Thothadri; Rajesh, Raju; Raghunathan, Raghavachary; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o750 - o751
• a: 10.7611 ± 0.0005 Å
• b: 14.3742 ± 0.0007 Å
• c: 11.6657 ± 0.0006 Å
• α: 90°
• β: 110.107 ± 0.003°
• γ: 90°
• Cell volume: 1694.5 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes