Crystallography Open Database

Information card for entry 4512289

Preview

Coordinates	4512289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 F N2 O6
Calculated formula	C15 H15 F N2 O6
SMILES	FC1C(=O)NC(=O)N(C=1)C1OCCC1.OC(=O)c1ccc(O)cc1
Title of publication	Crystal Engineering of Tegafur Cocrystals: Structural Analysis and Physicochemical Properties
Authors of publication	Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	12
Pages of publication	6557
a	5.1227 ± 0.001 Å
b	21.618 ± 0.004 Å
c	13.215 ± 0.003 Å
α	90°
β	93.39 ± 0.03°
γ	90°
Cell volume	1460.9 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
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	0.0769
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1975
Weighted residual factors for all reflections included in the refinement	0.209
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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
179669 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/22.	4512289.cif
131328	2015-02-07	cif/ Updating files of 4512287, 4512288, 4512289, 4512290, 4512291 Original log message: Adding full bibliography for 4512287--4512291.cif.	4512289.cif
127344	2014-11-16	cif/ Adding structures of 4512287, 4512288, 4512289, 4512290, 4512291 via cif-deposit CGI script.	4512289.cif