Information card for entry 1555100

Structure parameters

• Formula: C21 H15 Cl I N O2
• Calculated formula: C21 H15 Cl I N O2
• SMILES: c1(c2ccccc2c2c(c[nH]c2c1c1ccc(cc1)Cl)C(=O)OCC)I
• Title of publication: Expedient and Divergent Tandem One-Pot Synthesis of Benz[e]indole and Spiro[indene-1,3'-pyrrole] Derivatives from Alkyne-Tethered Chalcones/Cinnamates and TosMIC.
• Authors of publication: Zhang, Xue; Feng, Chengjie; Jiang, Tao; Li, Yifei; Pan, Ling; Xu, Xianxiu
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 3576 - 3579
• a: 11.057 ± 0.003 Å
• b: 13.631 ± 0.003 Å
• c: 13.716 ± 0.003 Å
• α: 90°
• β: 110.38 ± 0.003°
• γ: 90°
• Cell volume: 1937.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No