Information card for entry 7218721

Structure parameters

• Formula: C31 H36 F N3 O6
• Calculated formula: C31 H36 F N3 O6
• SMILES: c12ccc(cc1c(c[nH]2)CCN/C=C(C(=O)OC)/[C@@H]([C@@H]1c2c(ccc(c2)F)N(CCCC)C1=O)C(=O)OCC)OC.c12ccc(cc1c(c[nH]2)CCN/C=C(C(=O)OC)/[C@H]([C@H]1c2c(ccc(c2)F)N(CCCC)C1=O)C(=O)OCC)OC
• 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: 7.7364 ± 0.0012 Å
• b: 14.951 ± 0.002 Å
• c: 14.954 ± 0.002 Å
• α: 118.534 ± 0.004°
• β: 92.439 ± 0.005°
• γ: 90.153 ± 0.004°
• Cell volume: 1517.7 ± 0.4 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: 0.1687
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No