Crystallography Open Database

Information card for entry 1562965

Preview

Coordinates	1562965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20.33333 H16.33333 Cl3 F3 N3 O2
Calculated formula	C20.3333 H16.3333 Cl3 F3 N3 O2
SMILES	Clc1c2N=C3C(Nc4ccc(cc4)C(F)(F)F)(c2ccc1Cl)CN(C(=O)CO)CC3.ClC(Cl)Cl
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	21.8663 ± 0.0014 Å
b	13.134 ± 0.0009 Å
c	23.2675 ± 0.0016 Å
α	90°
β	94.217 ± 0.002°
γ	90°
Cell volume	6664.1 ± 0.8 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1822
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.1687
Weighted residual factors for all reflections included in the refinement	0.2289
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1562965.cif
265600	2021-05-29	cif/ Adding structures of 1562965 via cif-deposit CGI script.	1562965.cif