Information card for entry 4514338

Structure parameters

• Formula: C23 H21 N3 O3
• Calculated formula: C23 H21 N3 O3
• SMILES: O=C(N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](C)c1cc(ccc1)c1ncccn1
• Title of publication: Sequential meta-/ortho-C‒H Functionalizations by One-Pot Ruthenium(II/III) Catalysis
• Authors of publication: Korvorapun, Korkit; Kaplaneris, Nikolaos; Rogge, Torben; Warratz, Svenja; Stückl, A. Claudia; Ackermann, Lutz
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 886
• a: 6.2748 ± 0.0005 Å
• b: 13.137 ± 0.0011 Å
• c: 24.081 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1985 ± 0.3 ų
• Cell temperature: 101 K
• Ambient diffraction temperature: 101.23 K
• Number of distinct elements: 4
• 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: 0.026
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No