Information card for entry 1544196

Structure parameters

• Formula: C18 H17 N O2
• Calculated formula: C18 H17 N O2
• SMILES: O=C1N[C@H]2[C@@H](c3c1cc(OC)cc3)[C@@]2(c1ccccc1)C.O=C1N[C@@H]2[C@H](c3c1cc(OC)cc3)[C@]2(c1ccccc1)C
• Title of publication: Heptamethylindenyl (Ind*) enables diastereoselective benzamidation of cyclopropenes via Rh(iii)-catalyzed C-H activation.
• Authors of publication: Semakul, Natthawat; Jackson, Kelvin E.; Paton, Robert S.; Rovis, Tomislav
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1015 - 1020
• a: 8.5035 ± 0.0002 Å
• b: 7.1303 ± 0.0002 Å
• c: 23.6793 ± 0.0006 Å
• α: 90°
• β: 95.742 ± 0.0012°
• γ: 90°
• Cell volume: 1428.53 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.77 K
• Number of distinct elements: 4
• 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: 0.135
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No