Crystallography Open Database

Information card for entry 1559414

Preview

Coordinates	1559414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H29 N5 O5
Calculated formula	C37 H29 N5 O5
SMILES	O1[C@@]2(n3c4c5n(c6c(c5c5C(=O)NCc5c4c4c3cccc4)cccc6)[C@H]1C[C@@H](NC(=O)C(=O)c1c3ccccc3[nH]c1)[C@H]2OC)C
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	9.05425 ± 0.00019 Å
b	14.2458 ± 0.0003 Å
c	22.2227 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2866.4 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0583
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
258608 (current)	2020-10-27	cif/ Adding structures of 1559414 via cif-deposit CGI script.	1559414.cif