Information card for entry 4037031

Structure parameters

• Formula: C36 H33 N9 O8 S2
• Calculated formula: C36 H33 N9 O8 S2
• SMILES: S1C(=O)/C(=C\2OCC(N2)(C)C)[C@@H]2N3N(C(=O)N(C3=O)c3ccccc3)[C@]34SC(=O)C(=C5\OCC(N5)(C)C)\[C@@H]4N4N([C@@]123)C(=O)N(C4=O)c1ccccc1.N#CC.S1C(=O)/C(=C\2OCC(N2)(C)C)[C@H]2N3N(C(=O)N(C3=O)c3ccccc3)[C@@]34SC(=O)C(=C5\OCC(N5)(C)C)\[C@H]4N4N([C@]123)C(=O)N(C4=O)c1ccccc1.N#CC
• Title of publication: Synthesis, Structure, and Unusual Reactivity of a Stable 3-(Oxazolidin-2-ylidene)thiophen-2-one.
• Authors of publication: Aitken, R. Alan; Harper, Andrew D.; Slawin, Alexandra M. Z.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 21
• Pages of publication: 10527 - 10531
• a: 10.8788 ± 0.0009 Å
• b: 17.3089 ± 0.0014 Å
• c: 21.8706 ± 0.001 Å
• α: 90°
• β: 99.715 ± 0.006°
• γ: 90°
• Cell volume: 4059.2 ± 0.5 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1693
• Residual factor for significantly intense reflections: 0.1237
• Weighted residual factors for significantly intense reflections: 0.3559
• Weighted residual factors for all reflections included in the refinement: 0.3882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.303
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No