Information card for entry 1562963

Structure parameters

• Formula: C24 H22 Cl5 N3 O3
• Calculated formula: C24 H22 Cl5 N3 O3
• SMILES: Clc1c2N[C@H]3CCN(C(=O)COC(=O)C)C[C@]3(c2ccc1Cl)c1c[nH]c2c1cccc2.ClC(Cl)Cl.Clc1c2N[C@@H]3CCN(C(=O)COC(=O)C)C[C@@]3(c2ccc1Cl)c1c[nH]c2c1cccc2.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: 9.9578 ± 0.0009 Å
• b: 11.0634 ± 0.001 Å
• c: 12.0224 ± 0.001 Å
• α: 82.132 ± 0.003°
• β: 78.467 ± 0.003°
• γ: 81.112 ± 0.003°
• Cell volume: 1274.4 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1476
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No