Crystallography Open Database

Information card for entry 7218171

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Structure parameters

Formula	C28 H22 N2 O3 S
Calculated formula	C28 H22 N2 O3 S
SMILES	c1(=O)c2ccccc2c(c(c2ccccc2)[nH]1)N(c1ccccc1)S(=O)(=O)c1ccc(cc1)C
Title of publication	Rh(III)-catalyzed annulation of N-methoxybenzamides with ynesulfonamides at room temperature: a practical and efficient route to 4-aminoisoquinolone derivatives
Authors of publication	Tan, Guangying; Huang, Xiaolei; Wu, Qian; Zhang, Luo-Qiang; You, Jingsong
Journal of publication	RSC Adv.
Year of publication	2014
a	11.8493 ± 0.0006 Å
b	11.0311 ± 0.0005 Å
c	18.2794 ± 0.0007 Å
α	90°
β	104.175 ± 0.005°
γ	90°
Cell volume	2316.57 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0726
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218171.cif
180512	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81.	7218171.cif
124047	2014-09-20	cif/ Adding structures of 7218171 via cif-deposit CGI script.	7218171.cif