Information card for entry 7218720

Structure parameters

• Formula: C26 H26 F N3 O5
• Calculated formula: C26 H26 F N3 O5
• SMILES: c12ccccc1c(c[nH]2)CCN/C=C(C(=O)OC)/[C@@H](C(=O)OCC)[C@@H]1C(=O)Nc2c1cc(cc2)F.c12ccccc1c(c[nH]2)CCN/C=C(C(=O)OC)/[C@H](C(=O)OCC)[C@H]1C(=O)Nc2c1cc(cc2)F
• Title of publication: One-pot synthesis of 6,11-dihydro-5H-indolizino[8,7-b]indoles via sequential formation of β-enamino ester, Michael addition and Pictet-Spengler reactions
• Authors of publication: Yan, Chao Guo; Zhu, Dan; Sun, Jing
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 7.4883 ± 0.0008 Å
• b: 14.9998 ± 0.0015 Å
• c: 15.5192 ± 0.0016 Å
• α: 61.259 ± 0.003°
• β: 89.624 ± 0.003°
• γ: 87.591 ± 0.003°
• Cell volume: 1526.9 ± 0.3 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: 0.0996
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.2039
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No