Crystallography Open Database

Information card for entry 1559412

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559412.cif
258606	2020-10-27	cif/ Adding structures of 1559412 via cif-deposit CGI script.	1559412.cif