Information card for entry 1518402

Structure parameters

• Formula: C31 H29 N O3 S
• Calculated formula: C31 H29 N O3 S
• SMILES: S(=O)(=O)(N1c2ccccc2C(=C(C1)[C@H](OCC)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Iron-mediated carboarylation/cyclization of propargylanilines with acetals: a concise route to indeno[2,1-c]quinolines.
• Authors of publication: Yang, Qin; Xu, Tongyu; Yu, Zhengkun
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6310 - 6313
• a: 9.869 ± 0.002 Å
• b: 15.185 ± 0.003 Å
• c: 17.773 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2663.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No