Crystallography Open Database

Information card for entry 4511291

Preview

Coordinates	4511291.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)COc1c(n(c2c1c(=O)n(c(c2)CC)CC(=O)c1ccccc1)C)C(=O)NC1CCN(C(=O)CO)CC1
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	9.997 ± 0.0003 Å
b	13.0749 ± 0.0003 Å
c	13.4367 ± 0.0003 Å
α	63.551 ± 0.0012°
β	84.122 ± 0.0012°
γ	75.542 ± 0.0012°
Cell volume	1522.6 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.2454
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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.	4511291.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.	4511291.cif
116368	2014-06-11	cif/ Adding structures of 4511286, 4511287, 4511288, 4511289, 4511290, 4511291, 4511292, 4511293 via cif-deposit CGI script.	4511291.cif