Information card for entry 7159723

Structure parameters

• Formula: C30 H25 N O4 S
• Calculated formula: C30 H25 N O4 S
• SMILES: S(=O)(=O)(N1c2ccccc2[C@H]([C@@H]1C(=O)c1ccccc1)CC(=O)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1c2ccccc2[C@@H]([C@H]1C(=O)c1ccccc1)CC(=O)c1ccccc1)c1ccc(cc1)C
• Title of publication: Diastereoselective synthesis of <i>trans</i>-2,3-dihydroindoles <i>via</i> formal [4 + 1] annulation reactions of a sulfonium ylide.
• Authors of publication: Jain, Anshul; Kumari, Akanksha; Metre, Ramesh K.; Rana, Nirmal K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 3
• Pages of publication: 621 - 632
• a: 8.1168 ± 0.0014 Å
• b: 17.929 ± 0.003 Å
• c: 16.686 ± 0.003 Å
• α: 90°
• β: 94.685 ± 0.006°
• γ: 90°
• Cell volume: 2420.1 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0527
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No