Crystallography Open Database

Information card for entry 2105043

Preview

Coordinates	2105043.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-hydroxy-2-phenyl-2,3-dihydro-isoindol-1-one
Formula	C14 H11 N O2
Calculated formula	C14 H11 N O2
SMILES	O=C1N(C(O)c2c1cccc2)c1ccccc1
Title of publication	Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions
Authors of publication	Checińska, Lilianna; Grabowsky, Simon; Małecka, Magdalena; Rybarczyk-Pirek, Agnieszka J.; Jóźwiak, Andrzej; Paulmann, Carsten; Luger, Peter
Journal of publication	Acta Crystallographica Section B
Year of publication	2011
Journal volume	67
Journal issue	6
Pages of publication	569 - 581
a	11.827 ± 0.002 Å
b	7.875 ± 0.002 Å
c	23.504 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2189.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.024
Weighted residual factors for all reflections included in the refinement	0.041
RFsqd	0.034
Goodness-of-fit parameter for all reflections included in the refinement	3.176
Diffraction radiation wavelength	0.6 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105043.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2105043.cif
31832	2012-01-02	../uploads/cif-deposit/cod/cif Adding structures of 2105043, 2105044, 2105045 via cif-deposit CGI script.	2105043.cif