Information card for entry 1569274

Structure parameters

• Formula: C28 H27 N O2 S
• Calculated formula: C28 H27 N O2 S
• SMILES: S(=O)(C[C@H]1N(c2c([C@@]34[C@@H]([C@@H]13)[C@H](c1ccccc1)CC(=O)c1c4cccc1)cccc2)C)C.S(=O)(C[C@@H]1N(c2c([C@]34[C@H]([C@H]13)[C@@H](c1ccccc1)CC(=O)c1c4cccc1)cccc2)C)C
• Title of publication: An interrupted Corey-Chaykovsky reaction of designed azaarenium salts: synthesis of complex polycyclic spiro- and fused cyclopropanoids.
• Authors of publication: Singh, Bara; Ansari, Arshad J.; Malik, Nirmal; Ramasastry, S. S. V.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 25
• Pages of publication: 6963 - 6969
• a: 9.0157 ± 0.0003 Å
• b: 11.1293 ± 0.0004 Å
• c: 11.8264 ± 0.0003 Å
• α: 88.918 ± 0.003°
• β: 87.476 ± 0.003°
• γ: 74.544 ± 0.003°
• Cell volume: 1142.59 ± 0.07 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: 0.0743
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No