Crystallography Open Database

Information card for entry 1547197

Preview

Coordinates	1547197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N2 O6
Calculated formula	C22 H22 N2 O6
SMILES	c1cccc2c1c(=O)c1c([nH]2)[nH]c(c1c1ccccc1)C(=O)OCCO.C(CO)O
Title of publication	Tandem Synthesis of Pyrrolo[2,3-b]quinolones via Cadogen-Type Reaction.
Authors of publication	Lin, Zhichen; Hu, Zhongyan; Zhang, Xin; Dong, Jinhuan; Liu, Jian-Biao; Chen, De-Zhan; Xu, Xianxiu
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5284 - 5287
a	6.105 ± 0.0012 Å
b	17.278 ± 0.003 Å
c	9.698 ± 0.002 Å
α	90°
β	97.095 ± 0.004°
γ	90°
Cell volume	1015.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211178 (current)	2018-09-26	cif/ Removing the _chemical_name_systematic data item in entries 1540561, 1547197, 4028349, 4342144, 7041210, 7121498, 7218525 since the values referred to the monoclinic crystal system and not the chemical name.	1547197.cif
202805	2017-11-07	cif/ Updating files of 1547197 Original log message: Adding full bibliography for 1547197.cif.	1547197.cif
200947	2017-09-16	cif/ Adding structures of 1547197 via cif-deposit CGI script.	1547197.cif