Crystallography Open Database

Information card for entry 2238618

Preview

Coordinates	2238618.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Benzyl-5-methoxyisoindoline-1,3-dione
Formula	C16 H13 N O3
Calculated formula	C16 H13 N O3
SMILES	C1(=O)N(C(=O)c2cc(OC)ccc12)Cc1ccccc1
Title of publication	2-Benzyl-5-methoxyisoindoline-1,3-dione
Authors of publication	Vila, Noemi; Costas-Lago, María Carmen; Besada, Pedro; Terán, Carmen
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1594 - o1595
a	8.476 ± 0.004 Å
b	5.264 ± 0.003 Å
c	28.295 ± 0.013 Å
α	90°
β	93.589 ± 0.009°
γ	90°
Cell volume	1260 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0952
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238618.cif
89560	2013-11-06	cif/ Adding structures of 2238618 via cif-deposit CGI script.	2238618.cif