Crystallography Open Database

Information card for entry 7157352

Preview

Coordinates	7157352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H10 Cl N O3
Calculated formula	C17 H10 Cl N O3
SMILES	c12ccccc1C(=O)N1C2(C(=O)C=C1c1ccc(cc1)Cl)O
Title of publication	Access to pyrrolo[2,1-a]isoindolediones from oxime acetates and ninhydrin via Cu(i)-mediated domino annulations.
Authors of publication	Upare, Atul; Chouhan, Neeraj Kumar; Ramaraju, Andhavaram; Sridhar, Balasubramanian; Bathula, Surendar Reddy
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	9
Pages of publication	1743 - 1746
a	16.2453 ± 0.0004 Å
b	8.9674 ± 0.0002 Å
c	9.7074 ± 0.0002 Å
α	90°
β	93.2014 ± 0.001°
γ	90°
Cell volume	1411.95 ± 0.06 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1071
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.441
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
257907 (current)	2020-10-06	cif/ Updating files of 7157352 Original log message: Adding full bibliography for 7157352.cif.	7157352.cif
249046	2020-03-05	cif/ Updating files of 7157352 Original log message: Adding full bibliography for 7157352.cif.	7157352.cif
248201	2020-02-15	cif/ Adding structures of 7157352 via cif-deposit CGI script.	7157352.cif