Crystallography Open Database

Information card for entry 7209842

7209841 << 7209842 >> 7209843

Preview

Coordinates	7209842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N2 O
Calculated formula	C16 H12 N2 O
SMILES	c12c(C(NC1=O)c1c3c([nH]c1)cccc3)cccc2
Title of publication	An eco-benign and highly efficient access to 3-heterocyclic-substituted isoindolinones in ammonia water
Authors of publication	Shen, Shao-Chun; Sun, Xing-Wen; Lin, Guo-Qiang
Journal of publication	Green Chemistry
Year of publication	2013
Journal volume	15
Journal issue	4
Pages of publication	896
a	9.5564 ± 0.0013 Å
b	16.83 ± 0.002 Å
c	7.9596 ± 0.001 Å
α	90°
β	98.532 ± 0.001°
γ	90°
Cell volume	1266 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.056
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
180429 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/98.	7209842.cif
86189	2013-05-09	cif/ Adding structures of 7209842 via cif-deposit CGI script.	7209842.cif