Information card for entry 4514339

Structure parameters

• Formula: C17 H21 N3 O
• Calculated formula: C17 H21 N3 O
• SMILES: O=C(N(CC)CC)C(c1cc(c2ncccn2)ccc1)C
• 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: 10.0808 ± 0.0007 Å
• b: 9.7488 ± 0.0006 Å
• c: 15.9224 ± 0.0012 Å
• α: 90°
• β: 108.079 ± 0.003°
• γ: 90°
• Cell volume: 1487.53 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 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: 0.0432
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No