Crystallography Open Database

Information card for entry 1562963

Preview

Coordinates	1562963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Cl5 N3 O3
Calculated formula	C24 H22 Cl5 N3 O3
SMILES	Clc1c2N[C@H]3CCN(C(=O)COC(=O)C)C[C@]3(c2ccc1Cl)c1c[nH]c2c1cccc2.ClC(Cl)Cl.Clc1c2N[C@@H]3CCN(C(=O)COC(=O)C)C[C@@]3(c2ccc1Cl)c1c[nH]c2c1cccc2.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	9.9578 ± 0.0009 Å
b	11.0634 ± 0.001 Å
c	12.0224 ± 0.001 Å
α	82.132 ± 0.003°
β	78.467 ± 0.003°
γ	81.112 ± 0.003°
Cell volume	1274.4 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1476
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
265598 (current)	2021-05-29	cif/ Adding structures of 1562963 via cif-deposit CGI script.	1562963.cif