Crystallography Open Database

Information card for entry 7242591

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Structure parameters

Formula	C22 H34.5 N5.5 O7 S2
Calculated formula	C22 H34.5 N5.5 O7 S2
SMILES	S(C(=[NH+]C(C)C)NC(C)C)CC(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C.N#CC.N#CC.O
Title of publication	Influence of intermolecular interactions and crystal structure on desolvation mechanisms of solvates
Authors of publication	Liu, Wanying; Hou, Baohong; Huang, Xin; Zong, Shuyi; Zheng, Zhixin; Li, Shuyu; Zhao, Bugui; Liu, Songqiang; Zhou, Lina; Hao, Hongxun
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	19
Pages of publication	3557 - 3568
a	14.406 ± 0.003 Å
b	16.682 ± 0.003 Å
c	25.02 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6013 ± 2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133.15 K
Number of distinct elements	5
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	0.0488
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7242591.cif
265957	2021-06-05	cif/ Updating files of 7242591, 7242592, 7242593 Original log message: Adding full bibliography for 7242591--7242593.cif.	7242591.cif
263566	2021-04-04	cif/ Adding structures of 7242591, 7242592, 7242593 via cif-deposit CGI script.	7242591.cif