Information card for entry 7155964

Structure parameters

• Formula: C25 H31 N3 O3
• Calculated formula: C25 H31 N3 O3
• SMILES: O(C1N(C(=O)c2nc3c(cc(C)cc3)cc12)C1CCCCC1)C(=O)NC1CCCCC1
• Title of publication: Palladium-catalyzed tandem reaction of 2-chloroquinoline-3-carbaldehydes and isocyanides
• Authors of publication: Shiri, Morteza; Ranjbar, Maryam; Yasaei, Zahra; Zamanian, Fatemeh; Notash, Behrouz
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2017
• a: 8.7851 ± 0.0018 Å
• b: 10.557 ± 0.002 Å
• c: 13.269 ± 0.003 Å
• α: 100.21 ± 0.03°
• β: 97.69 ± 0.03°
• γ: 111.07 ± 0.03°
• Cell volume: 1103.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.2494
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No