Information card for entry 1504294

Structure parameters

• Formula: C18 H14 Cl N O
• Calculated formula: C18 H14 Cl N O
• SMILES: C1(=O)C(=C)[C@@H]([C@H]2Cc3c(cccc3)N12)c1cc(ccc1)Cl
• Title of publication: Pd(II)/(t)Bu-quinolineoxazoline: an air-stable and modular chiral catalyst system for enantioselective oxidative cascade cyclization.
• Authors of publication: He, Wei; Yip, Kai-Tai; Zhu, Nian-Yong; Yang, Dan
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 5626 - 5628
• a: 7.621 ± 0.0015 Å
• b: 8.393 ± 0.0017 Å
• c: 22.728 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1453.8 ± 0.5 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• 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: 0.0469
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.72
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No