Information card for entry 4027450

Structure parameters

• Formula: C28 H26 Cl3 N3 O
• Calculated formula: C28 H26 Cl3 N3 O
• SMILES: C1c2ccccc2N[C@H]2C[C@@H](C3=C(C(=O)N(C3)Cc3ccccc3)N12)c1cc(ccc1)Cl.C(Cl)Cl
• Title of publication: α-Oxo-γ-Butyrolactam, N-Containing Pronucleophile in Organocatalytic One-Pot Assembly of Butyrolactam-Fused Indoloquinolizidines
• Authors of publication: Hai-Liang Zhu; Jun-Bing Ling; Peng-Fei Xu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7737 - 7743
• a: 11.822 ± 0.003 Å
• b: 15.382 ± 0.003 Å
• c: 28.246 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5136 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No