Information card for entry 1502490

Structure parameters

• Formula: C27 H20 Cl2 N2 O3 S
• Calculated formula: C27 H20 Cl2 N2 O3 S
• SMILES: c1(ccc(cc1)S(=O)(=O)N1C(=O)[C@@H](c2ccccc2)N([C@@H]1c1ccc(cc1)Cl)c1ccccc1)Cl.c1(ccc(cc1)S(=O)(=O)N1C(=O)[C@H](c2ccccc2)N([C@H]1c1ccc(cc1)Cl)c1ccccc1)Cl
• Title of publication: Copper(I)-catalyzed three component reaction of sulfonyl azide, alkyne, and nitrone cycloaddition/rearrangement cascades: a novel one-step synthesis of imidazolidin-4-ones.
• Authors of publication: Namitharan, Kayambu; Pitchumani, Kasi
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5728 - 5731
• a: 10.7995 ± 0.0006 Å
• b: 13.1022 ± 0.0007 Å
• c: 17.6868 ± 0.0008 Å
• α: 90°
• β: 103.862 ± 0.001°
• γ: 90°
• Cell volume: 2429.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No