Information card for entry 1562962

Structure parameters

• Formula: C21 H17 Cl2 N3 O2
• Calculated formula: C21 H17 Cl2 N3 O2
• SMILES: Clc1c(Cl)ccc2C3(c4c[nH]c5c4cccc5)CN(C(=O)CO)CCC3=Nc12
• 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: 19.6265 ± 0.0018 Å
• b: 12.6274 ± 0.0014 Å
• c: 17.4555 ± 0.0017 Å
• α: 90°
• β: 120.196 ± 0.007°
• γ: 90°
• Cell volume: 3739 ± 0.7 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No