Information card for entry 4514337

Structure parameters

• Formula: C21 H27 N3 O
• Calculated formula: C21 H27 N3 O
• SMILES: O=C(N1CCCCC1)C(CCCC)c1cccc(c1)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: 10.1934 ± 0.0006 Å
• b: 10.7135 ± 0.0006 Å
• c: 17.2661 ± 0.0011 Å
• α: 89.316 ± 0.002°
• β: 85.141 ± 0.002°
• γ: 82.592 ± 0.002°
• Cell volume: 1863.12 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No