Crystallography Open Database

Information card for entry 4503628

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Structure parameters

Formula	C16 H18 N2 O4
Calculated formula	C16 H18 N2 O4
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	14.167 ± 0.003 Å
b	5.6343 ± 0.0013 Å
c	18.694 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1492.2 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0452
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4503628.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.	4503628.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503628.cif
41672	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503628 via cif-deposit CGI script.	4503628.cif