Crystallography Open Database

Information card for entry 4032156

Preview

Coordinates	4032156.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Isoindolehydroxylactam
Formula	C14 H12 N2 O2
Calculated formula	C14 H12 N2 O2
SMILES	OC1N(c2nc(ccc2)C)C(=O)c2c1cccc2
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	6.9266 ± 0.0002 Å
b	14.6572 ± 0.0005 Å
c	11.4985 ± 0.0003 Å
α	90 ± 0.002°
β	103.475 ± 0.002°
γ	90 ± 0.002°
Cell volume	1135.24 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0551
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.172
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.	4032156.cif
191057	2017-01-29	cif/ Adding structures of 4032156 via cif-deposit CGI script.	4032156.cif