Crystallography Open Database

Information card for entry 4511287

Preview

Coordinates	4511287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H31 F3 N4 O6
Calculated formula	C28 H31 F3 N4 O6
SMILES	FC(F)(F)COc1c2c(n(C)c1C(=O)NC1CCN(CC1)C(=O)CO)cc(n(CC(=O)c1ccccc1)c2=O)CC
Title of publication	Solid Form Selection of Highly Solvating TAK-441 Exhibiting Solvate-Trapping Polymorphism
Authors of publication	Iwata, Kentaro; Kojima, Takashi; Ikeda, Yukihiro
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	7
Pages of publication	3335
a	11.623 ± 0.0002 Å
b	18.7138 ± 0.0004 Å
c	25.8604 ± 0.0005 Å
α	90°
β	100.62 ± 0.0007°
γ	90°
Cell volume	5528.56 ± 0.19 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.1793
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179659 (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 4/51/12.	4511287.cif
119032	2014-07-05	cif/ Updating files of 4511286, 4511287, 4511288, 4511289, 4511290, 4511291, 4511292, 4511293 Original log message: Adding full bibliography for 4511286--4511293.cif.	4511287.cif
116368	2014-06-11	cif/ Adding structures of 4511286, 4511287, 4511288, 4511289, 4511290, 4511291, 4511292, 4511293 via cif-deposit CGI script.	4511287.cif