Crystallography Open Database

Information card for entry 7217786

Preview

Coordinates	7217786.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ezetimibe-Imidazole
Formula	C27 H25 F2 N3 O3
Calculated formula	C27 H25 F2 N3 O3
SMILES	c1(F)ccc(cc1)[C@H](O)CC[C@H]1[C@@H](N(C1=O)c1ccc(F)cc1)c1ccc(O)cc1.[nH]1ccnc1
Title of publication	New cocrystals of ezetimibe withl-proline and imidazole
Authors of publication	Shimpi, Manishkumar R.; Childs, Scott L.; Boström, Dan; Velaga, Sitaram P.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	38
Pages of publication	8984
a	5.832 ± 0.0002 Å
b	15.752 ± 0.0005 Å
c	25.673 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2358.47 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.095
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1678
Weighted residual factors for all reflections included in the refinement	0.1994
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
180508 (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 7/21/77.	7217786.cif
171772	2015-12-31	cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries.	7217786.cif
124672	2014-10-06	cif/ Updating files of 7217785, 7217786, 7217787 Original log message: Adding full bibliography for 7217785--7217787.cif.	7217786.cif
122234	2014-08-19	cif/ Adding structures of 7217785, 7217786, 7217787 via cif-deposit CGI script.	7217786.cif