Information card for entry 1549619

Structure parameters

• Formula: C24 H23 I N2 O3
• Calculated formula: C24 H23 I N2 O3
• SMILES: C1(=O)[C@]2(C(=NN1c1ccccc1)c1ccccc1)[C@@H]([C@H]1C(=O)O[C@H]([C@H]1C2)CI)CC
• Title of publication: Synergistic formal ring contraction for the enantioselective synthesis of spiropyrazolones.
• Authors of publication: Meazza, Marta; Kamlar, Martin; Jašíková, Lucie; Formánek, Bedřich; Mazzanti, Andrea; Roithová, Jana; Veselý, Jan; Rios, Ramon
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 30
• Pages of publication: 6368 - 6373
• a: 6.8489 ± 0.0002 Å
• b: 15.7645 ± 0.0005 Å
• c: 19.4642 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2101.54 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No