Information card for entry 4028759

Structure parameters

• Formula: C43 H34 Cl2 N4 O5
• Calculated formula: C43 H34 Cl2 N4 O5
• SMILES: C1(=O)[C@@H]([C@H](C[C@@]2([C@H]([C@@H]([C@@H](c3ccccn3)N12)c1ccc(cc1)Cl)C(=O)c1ccccn1)c1ccccn1)c1ccc(cc1)Cl)C(=O)c1ccccc1O.O.C1(=O)[C@H]([C@@H](C[C@]2([C@@H]([C@H]([C@H](c3ccccn3)N12)c1ccc(cc1)Cl)C(=O)c1ccccn1)c1ccccn1)c1ccc(cc1)Cl)C(=O)c1ccccc1O.O
• Title of publication: Metal-Free [3 + 2 + 1]/[2 + 2 + 1] Biscyclization: Stereospecific Construction with Concomitant Functionalization of Indolizin-5(1H)-one
• Authors of publication: Tuan-Jie Li; Zhong-Qiu Liu; Hong-Mei Yin; Chang-Sheng Yao; Bo Jiang; Xiang-Shan Wang; Shu-Jiang Tu; Xiu-Ling Li; Guigen Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11414 - 11420
• a: 11.4634 ± 0.0016 Å
• b: 13.4376 ± 0.0019 Å
• c: 13.962 ± 0.002 Å
• α: 112.753 ± 0.002°
• β: 99.306 ± 0.002°
• γ: 101.604 ± 0.002°
• Cell volume: 1873.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2333
• Weighted residual factors for all reflections included in the refinement: 0.2546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No