Crystallography Open Database

Information card for entry 4505830

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Structure parameters

Formula	C15 H16 O2
Calculated formula	C15 H16 O2
SMILES	O(C)c1cc2ccc(cc2cc1)CCC(=O)C
Title of publication	Polymorphism of Nabumetone
Authors of publication	Price, Christopher P.; Grzesiak, Adam L.; Lang, Meidong; Matzger, Adam J.
Journal of publication	Crystal Growth & Design
Year of publication	2002
Journal volume	2
Journal issue	6
Pages of publication	501
a	26.902 ± 0.006 Å
b	5.8844 ± 0.0013 Å
c	7.8965 ± 0.0018 Å
α	90°
β	91.86 ± 0.004°
γ	90°
Cell volume	1249.4 ± 0.5 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	3
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	0.0531
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	4505830.cif
179594	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 4/50/58.	4505830.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505830.cif
87351	2013-08-12	smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4	4505830.cif
53948	2012-04-20	cif/ Adding structures of 4505829, 4505830 via cif-deposit CGI script.	4505830.cif