Information card for entry 7116298

Structure parameters

• Common name: 20120034
• Chemical name: 3aa
• Formula: C32 H23 N3 O4
• Calculated formula: C32 H23 N3 O4
• SMILES: O(C)C(=O)c1ccc(c2cc(c3ccc(C(=O)OC)cc3)c3c(n(c4c3cccc4)c3ncccn3)c2)cc1
• Title of publication: Rhodium(iii)-catalyzed C-H activation and intermolecular annulation with terminal alkynes: from indoles to carbazoles.
• Authors of publication: Jia, Jinlong; Shi, Jingjing; Zhou, Jie; Liu, Xuelei; Song, Yanling; Xu, H. Eric; Yi, Wei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 14
• Pages of publication: 2925
• a: 27.8 ± 0.004 Å
• b: 8.1692 ± 0.0014 Å
• c: 10.9466 ± 0.0018 Å
• α: 90°
• β: 98.172 ± 0.006°
• γ: 90°
• Cell volume: 2460.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No