Crystallography Open Database

Information card for entry 1559413

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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 Å³
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 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.	1559413.cif
258607	2020-10-27	cif/ Adding structures of 1559413 via cif-deposit CGI script.	1559413.cif