Information card for entry 1559412

Structure parameters

• Formula: C31 H28 N4 O5
• Calculated formula: C31 H28 N4 O5
• SMILES: O1[C@@H]2n3c4c(c5c3c3n(c6c(c3c3c5C(=O)NC3)cccc6)[C@]1([C@@H](OC)[C@@H](N1C(=O)[C@H](O)CC1)C2)C)cccc4
• Title of publication: Identification, Structure‒Activity Relationships of Marine-Derived Indolocarbazoles, and a Dual PKCθ/δ Inhibitor with Potent Antipancreatic Cancer Efficacy
• Authors of publication: Wang, Jinhui; Jin, Weiyang; Zhou, Xiaoxin; Li, Jiaqi; Xu, Chengdong; Ma, Zhongjun; Wang, Jianan; Qin, Lele; Zhou, Biao; Ding, Wanjing; Gao, Tingting; Yao, Hangping; Chen, Zhe
• Journal of publication: Journal of Medicinal Chemistry
• Year of publication: 2020
• a: 24.2245 ± 0.0015 Å
• b: 24.2245 ± 0.0015 Å
• c: 12.4413 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6322.8 ± 0.6 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.2143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No