Information card for entry 7245523

Structure parameters

• Formula: C20 H16 Cl3 N O
• Calculated formula: C20 H16 Cl3 N O
• SMILES: c1(cccc2ccccc12)[C@H](CC)NC(=O)c1c(cc(cc1Cl)Cl)Cl
• Title of publication: Scalable synthesis and structural characterization of reversible KLK6 inhibitors
• Authors of publication: Baumann, Andreas; Isak, Daniel; Lohbeck, Jasmin; Jagtap, Pravin Kumar Ankush; Hennig, Janosch; Miller, Aubry K.
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 41
• Pages of publication: 26989 - 26993
• a: 11.8686 ± 0.00007 Å
• b: 11.8686 ± 0.00007 Å
• c: 23.1699 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2826.53 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No