Information card for entry 1559414

Structure parameters

• Formula: C37 H29 N5 O5
• Calculated formula: C37 H29 N5 O5
• SMILES: O1[C@@]2(n3c4c5n(c6c(c5c5C(=O)NCc5c4c4c3cccc4)cccc6)[C@H]1C[C@@H](NC(=O)C(=O)c1c3ccccc3[nH]c1)[C@H]2OC)C
• 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: 9.05425 ± 0.00019 Å
• b: 14.2458 ± 0.0003 Å
• c: 22.2227 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2866.4 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No