Information card for entry 1559007

Structure parameters

• Formula: C27 H31 N3 O5
• Calculated formula: C27 H31 N3 O5
• SMILES: CC1(C)[C@H]2CO[C@]34[C@@](N5C(=C([C@@H](C)CC)NC(=O)[C@@H]5Cc5ccccc5)N=C4OC=CC=C3)(O1)O2
• Title of publication: Discovery of an Oxepine-Containing Diketopiperazine Derivative Active against Concanavalin A-Induced Hepatitis.
• Authors of publication: Qi, Changxing; Tan, Xiaosheng; Shi, Zhengyi; Feng, Hao; Sun, Lingjuan; Hu, Zhengxi; Chen, Gang; Zhang, Yonghui
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 9
• Pages of publication: 2672 - 2678
• a: 35.823 ± 0.0002 Å
• b: 6.493 Å
• c: 11.1674 ± 0.0001 Å
• α: 90°
• β: 106.69°
• γ: 90°
• Cell volume: 2488.1 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No