Information card for entry 1562964

Structure parameters

• Formula: C20 H17 Cl2 N3 O3
• Calculated formula: C20 H17 Cl2 N3 O3
• SMILES: Clc1c2N[C@@]34[C@H]([C@@H]5O[C@]4(Nc4c5cccc4)c2ccc1Cl)CN(C3)C(=O)CO.Clc1c2N[C@]34[C@@H]([C@H]5O[C@@]4(Nc4c5cccc4)c2ccc1Cl)CN(C3)C(=O)CO
• 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: 10.138 ± 0.004 Å
• b: 14.487 ± 0.006 Å
• c: 25.836 ± 0.008 Å
• α: 90°
• β: 96.065 ± 0.01°
• γ: 90°
• Cell volume: 3773 ± 2 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1688
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2027
• Weighted residual factors for all reflections included in the refinement: 0.2609
• 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