Crystallography Open Database

Information card for entry 1562964

Preview

Coordinates	1562964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 Cl2 N3 O3
Calculated formula	C20 H17 Cl2 N3 O3
SMILES	Clc1c2N[C@@]34[C@H]([C@@H]5O[C@]4(Nc4c5cccc4)c2ccc1Cl)CN(C3)C(=O)CO.Clc1c2N[C@]34[C@@H]([C@H]5O[C@@]4(Nc4c5cccc4)c2ccc1Cl)CN(C3)C(=O)CO
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	10.138 ± 0.004 Å
b	14.487 ± 0.006 Å
c	25.836 ± 0.008 Å
α	90°
β	96.065 ± 0.01°
γ	90°
Cell volume	3773 ± 2 Å³
Cell temperature	299 K
Ambient diffraction temperature	299 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1688
Residual factor for significantly intense reflections	0.0819
Weighted residual factors for significantly intense reflections	0.2027
Weighted residual factors for all reflections included in the refinement	0.2609
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
265599 (current)	2021-05-29	cif/ Adding structures of 1562964 via cif-deposit CGI script.	1562964.cif