Crystallography Open Database

Information card for entry 4503627

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Structure parameters

Formula	C8 H9 N O2
Calculated formula	C8 H9 N O2
SMILES	OCC(=O)Nc1ccccc1
Title of publication	Polymorphism of a Simple Organic Amide
Authors of publication	Hauser, Melanie R.; Zhakarov, Lev; Doxsee, Kenneth M.; Li, Tonglei
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	12
Pages of publication	4428
a	5.7611 ± 0.0003 Å
b	12.2633 ± 0.0006 Å
c	10.3091 ± 0.0005 Å
α	90°
β	94.475 ± 0.001°
γ	90°
Cell volume	726.12 ± 0.06 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0401
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4503627.cif
179571	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/36.	4503627.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503627.cif
41671	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503627 via cif-deposit CGI script.	4503627.cif