Crystallography Open Database

Information card for entry 7216510

Preview

Coordinates	7216510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 F3 N5 O4
Calculated formula	C21 H18 F3 N5 O4
SMILES	O=C1N(C(=O)N(c2nc[nH]c12)C)C.OC(=O)c1ccccc1Nc1cc(ccc1)C(F)(F)F
Title of publication	Cocrystallization with flufenamic acid: comparison of physicochemical properties of two pharmaceutical cocrystals
Authors of publication	Aitipamula, Srinivasulu; Wong, Annie B. H.; Chow, Pui Shan; Tan, Reginald B. H.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	26
Pages of publication	5793
a	6.9931 ± 0.0014 Å
b	10.127 ± 0.002 Å
c	15.112 ± 0.003 Å
α	95.46 ± 0.03°
β	96.7 ± 0.03°
γ	101.17 ± 0.03°
Cell volume	1035.1 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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 all reflections	0.0705
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.2017
Weighted residual factors for all reflections included in the refinement	0.232
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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
180496 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65.	7216510.cif
119397	2014-07-07	cif/ Updating files of 7216510, 7216511, 7216512 Original log message: Adding full bibliography for 7216510--7216512.cif.	7216510.cif
116418	2014-06-11	cif/ Adding structures of 7216510, 7216511, 7216512 via cif-deposit CGI script.	7216510.cif