Information card for entry 4024091

Structure parameters

• Formula: C32 H29 N3 O S
• Calculated formula: C32 H29 N3 O S
• SMILES: S=C1N(C(=O)C(C21N(c1ccccc1N2Cc1ccccc1)Cc1ccccc1)(C)C)c1ccccc1
• Title of publication: Highly Efficient and Site-Selective [3 + 2] Cycloaddition of Carbene-Derived Ambident Dipoles with Ketenes for a Straightforward Synthesis of Spiro-Pyrrolidones
• Authors of publication: Jia-Qi Li; Rong-Zhen Liao; Wan-Jian Ding; Ying Cheng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6266 - 6269
• a: 14.697 ± 0.004 Å
• b: 8.0055 ± 0.0019 Å
• c: 22.71 ± 0.005 Å
• α: 90°
• β: 91.738 ± 0.005°
• γ: 90°
• Cell volume: 2670.8 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.1117
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No