Crystallography Open Database

Information card for entry 7155874

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Structure parameters

Formula	C21 H21 N O7 S
Calculated formula	C21 H21 N O7 S
SMILES	S(=O)(=O)(N1CC(=O)c2c(C1C(C(=O)OC)C(=O)OC)cccc2)c1ccc(cc1)C
Title of publication	AgOTf-Catalyzed Sequential Synthesis of 4-Isoquinolone via Oxidative Ring Opening of Aziridines and Aza-Michael Addition
Authors of publication	xing, siyang; Cui, Hong; Gu, Nan; Li, Ying; Wang, Kui; Tian, Dawei; Qin, Jiajing; Liu, Qiaoyang
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	9.18906 ± 0.00012 Å
b	11.13074 ± 0.00016 Å
c	20.4649 ± 0.0003 Å
α	90°
β	97.6868 ± 0.0012°
γ	90°
Cell volume	2074.36 ± 0.05 Å³
Cell temperature	135 ± 0.1 K
Ambient diffraction temperature	135 ± 0.1 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	0.0591
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155874.cif
200817	2017-09-13	cif/ Adding structures of 7155874 via cif-deposit CGI script.	7155874.cif