Crystallography Open Database

Information card for entry 1562962

Preview

Coordinates	1562962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 Cl2 N3 O2
Calculated formula	C21 H17 Cl2 N3 O2
SMILES	Clc1c(Cl)ccc2C3(c4c[nH]c5c4cccc5)CN(C(=O)CO)CCC3=Nc12
Title of publication	Synthesis and Pharmacological Evaluation of Tetrahydro-γ-carboline Derivatives as Potent Anti-inflammatory Agents Targeting Cyclic GMP‒AMP Synthase
Authors of publication	Tan, Jing; Wu, Bing; Chen, Tingting; Fan, Chen; Zhao, Jiannan; Xiong, Chaodong; Feng, Chunlan; Xiao, Ruoxuan; Ding, Chunyong; Tang, Wei; Zhang, Ao
Journal of publication	Journal of Medicinal Chemistry
Year of publication	2021
a	19.6265 ± 0.0018 Å
b	12.6274 ± 0.0014 Å
c	17.4555 ± 0.0017 Å
α	90°
β	120.196 ± 0.007°
γ	90°
Cell volume	3739 ± 0.7 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265597 (current)	2021-05-29	cif/ Adding structures of 1562962 via cif-deposit CGI script.	1562962.cif