Information card for entry 4033835

Structure parameters

• Formula: C39 H35 Cl6 N3 O2
• Calculated formula: C39 H35 Cl6 N3 O2
• SMILES: c1c2C(C(=O)NC(C)(C)C)N(C(=O)c3ccccc3C(=C\c3ccccc3)\c2nc2c1cccc2)Cc1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Highly Substituted Medium-Sized Ring-Fused Azocinoquinoline Scaffolds by Post-Ugi-4CR Reductive Carbopalladation Cyclization.
• Authors of publication: Janatian Ghazvini, Helya; Müller, Thomas J J; Rominger, Frank; Balalaie, Saeed
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10740 - 10748
• a: 9.6064 ± 0.001 Å
• b: 14.2833 ± 0.0014 Å
• c: 28.396 ± 0.003 Å
• α: 90°
• β: 95.5588 ± 0.0019°
• γ: 90°
• Cell volume: 3877.9 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1072
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No