Information card for entry 4514314

Structure parameters

• Formula: C22 H22 Cl N O5
• Calculated formula: C22 H22 Cl N O5
• SMILES: Clc1ccc2[nH]c(c(c2c1)c1c(=O)oc(cc1O)C)c1ccccc1.OCC.O
• Title of publication: Microwave-Assisted Regioselective Synthesis of 3-Functionalized Indole Derivatives via Three-Component Domino Reaction.
• Authors of publication: Lin, Wei; Zheng, Yong-Xiang; Xun, Zhan; Huang, Zhi-Bin; Shi, Da-Qing
• Journal of publication: ACS combinatorial science
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 708 - 713
• a: 8.682 ± 0.0007 Å
• b: 11.0069 ± 0.0009 Å
• c: 11.5211 ± 0.0011 Å
• α: 110.581 ± 0.003°
• β: 105.689 ± 0.002°
• γ: 96.208 ± 0.001°
• Cell volume: 966.76 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.3532
• Residual factor for significantly intense reflections: 0.2263
• Weighted residual factors for significantly intense reflections: 0.526
• Weighted residual factors for all reflections included in the refinement: 0.5961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.48
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No