Crystallography Open Database

Information card for entry 4505829

Preview

Coordinates	4505829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 O2
Calculated formula	C15 H16 O2
SMILES	O(c1cc2c(cc(cc2)CCC(=O)C)cc1)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	21.868 ± 0.015 Å
b	5.33 ± 0.004 Å
c	22.228 ± 0.015 Å
α	90°
β	111.934 ± 0.012°
γ	90°
Cell volume	2403 ± 3 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	0.0514
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179594 (current)	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.	4505829.cif
171445	2015-12-11	cif/4/50/ (antanas@echidna.ibt.lt) Creating _publ_contact_author_name and _publ_contact_author_address data items from_chemical_name_systematic tag erroneous value in entry 4505829.	4505829.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505829.cif
53948	2012-04-20	cif/ Adding structures of 4505829, 4505830 via cif-deposit CGI script.	4505829.cif