Information card for entry 1562965

Structure parameters

• Formula: C20.33333 H16.33333 Cl3 F3 N3 O2
• Calculated formula: C20.3333 H16.3333 Cl3 F3 N3 O2
• SMILES: Clc1c2N=C3C(Nc4ccc(cc4)C(F)(F)F)(c2ccc1Cl)CN(C(=O)CO)CC3.ClC(Cl)Cl
• Title of publication: Synthesis and Pharmacological Evaluation of Tetrahydro-γ-carboline Derivatives as Potent Anti-inflammatory Agents Targeting Cyclic GMP–AMP Synthase
• Authors of publication: Tan, Jing; Wu, Bing; Chen, Tingting; Fan, Chen; Zhao, Jiannan; Xiong, Chaodong; Feng, Chunlan; Xiao, Ruoxuan; Ding, Chunyong; Tang, Wei; Zhang, Ao
• Journal of publication: Journal of Medicinal Chemistry
• Year of publication: 2021
• a: 21.8663 ± 0.0014 Å
• b: 13.134 ± 0.0009 Å
• c: 23.2675 ± 0.0016 Å
• α: 90°
• β: 94.217 ± 0.002°
• γ: 90°
• Cell volume: 6664.1 ± 0.8 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• 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: 0.1822
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.2289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No