Information card for entry 7242618

Structure parameters

• Formula: C26 H21 Cl4 N2 O4
• Calculated formula: C26 H21 Cl4 N2 O4
• SMILES: Clc1c2C(=O)N(CCCCc3[nH]c(c(c3C(=O)OCC)c3ccccc3)C)C(=O)c2c(Cl)c(Cl)c1Cl
• Title of publication: Ring-contraction of hantzsch esters and their derivatives to pyrroles via electrochemical extrusion of ethyl acetate out of aromatic rings
• Authors of publication: Liu, Xu; Liu, Chang; Cheng, Xu
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 9
• Pages of publication: 3468 - 3473
• a: 17.7729 ± 0.0017 Å
• b: 19.2994 ± 0.0018 Å
• c: 7.3793 ± 0.0008 Å
• α: 90°
• β: 95.972 ± 0.001°
• γ: 90°
• Cell volume: 2517.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1707
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No