Information card for entry 7247274

Structure parameters

• Formula: C21 H17 Cl2 N O2
• Calculated formula: C21 H17 Cl2 N O2
• SMILES: Clc1ccc(cc1)COC(=O)c1ccccc1NCc1ccc(Cl)cc1
• Title of publication: Sequential analysis for identification of byproduct from N-benzylation reaction: wound healing and anti-inflammatory potential of the byproduct 4-chlorobenzyl 2-((4-chlorobenzyl)amino)benzoate
• Authors of publication: Verma, Ekta; Patil, Shailendra; Gajbhiye, Asmita
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 37
• Pages of publication: 25904 - 25911
• a: 15.168 ± 0.008 Å
• b: 5.683 ± 0.003 Å
• c: 21.306 ± 0.011 Å
• α: 90°
• β: 100.272 ± 0.009°
• γ: 90°
• Cell volume: 1807.1 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1098
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No