Crystallography Open Database

Information card for entry 1559410

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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 Å³
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 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.	1559410.cif
258604	2020-10-27	cif/ Adding structures of 1559410 via cif-deposit CGI script.	1559410.cif