Information card for entry 4027449

Structure parameters

• Formula: C31 H28 N3 O2
• Calculated formula: C31 H28 N3 O2
• SMILES: C12=C(CN(C1=O)Cc1ccccc1)[C@H](C[C@@H]1c3c(c4c(ccc(c4)OC)[nH]3)CCN21)c1ccccc1
• 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: 10.321 ± 0.003 Å
• b: 10.321 ± 0.003 Å
• c: 57.75 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6152 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.2026
• Residual factor for significantly intense reflections: 0.1402
• Weighted residual factors for significantly intense reflections: 0.34
• Weighted residual factors for all reflections included in the refinement: 0.3851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No