Information card for entry 1559410

Structure parameters

• Formula: C28 H27 N3 O7
• Calculated formula: C28 H27 N3 O7
• SMILES: O=C1N[C@@H](OC)c2c1c1c3n(c4c1cccc4)[C@@H]1O[C@](n4c3c2c2c4cccc2)([C@H](OC)[C@@H](O)[C@H]1O)C.O
• 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: 7.22366 ± 0.00016 Å
• b: 16.5577 ± 0.0004 Å
• c: 20.6478 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2469.63 ± 0.1 ų
• Cell temperature: 180.9 K
• Ambient diffraction temperature: 180.9 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: 0.0402
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No