Crystallography Open Database

Information card for entry 4032157

Preview

Coordinates	4032157.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Isoindole
Formula	C25 H22 N2 O2
Calculated formula	C25 H22 N2 O2
SMILES	c1c2c(C3c4c(cccc4)C(=O)N3c3cc(cc(C)c3)C)c[nH]c2ccc1OC
Title of publication	Pd(II)/Ag(I)-Catalyzed Room-Temperature Reaction of γ-Hydroxy Lactams: Mechanism, Scope, and Antistaphylococcal Activity.
Authors of publication	Dutta, Manali; Mandal, Santi M.; Pegu, Rupa; Pratihar, Sanjay
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	4
Pages of publication	2193 - 2198
a	9.2359 ± 0.0002 Å
b	14.0859 ± 0.0004 Å
c	15.645 ± 0.0004 Å
α	90°
β	101.897 ± 0.002°
γ	90°
Cell volume	1991.63 ± 0.09 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	0.0831
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1611
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
193568 (current)	2017-03-04	cif/ Updating files of 4032156, 4032157 Original log message: Adding full bibliography for 4032156--4032157.cif.	4032157.cif
191058	2017-01-29	cif/ Adding structures of 4032157 via cif-deposit CGI script.	4032157.cif