Information card for entry 1559413

Structure parameters

• Formula: C29 H28 N4 O6
• Calculated formula: C29 H28 N4 O6
• SMILES: O=C1NCc2c1c1c3n(c4c1cccc4)[C@H](O[C@@](n1c3c2c2c1cccc2)(C)C(=O)OC)CC(=O)NC.OC
• 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: 15.4258 ± 0.0005 Å
• b: 8.2007 ± 0.0002 Å
• c: 20.1539 ± 0.0006 Å
• α: 90°
• β: 98.481 ± 0.003°
• γ: 90°
• Cell volume: 2521.64 ± 0.13 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No