Crystallography Open Database

Information card for entry 4505329

Preview

Coordinates	4505329.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Piperidine anhydrate
Chemical name	4-(2,6-difluoro-4-{(5R)-5-[(3-isoxazolyl]-2-oxo-1,3- oxazolan-3-yl}phenyl)-1,2,3,6-tetrahydropyridinium chloride
Formula	C18 H18 Cl F2 N3 O4
Calculated formula	C18 H18 Cl F2 N3 O4
SMILES	Fc1c(C2=CC[NH2+]CC2)c(F)cc(N2C(=O)O[C@H](C2)COc2nocc2)c1.[Cl-]
Title of publication	Increased Chemical Purity Using a Hydrate
Authors of publication	Black, Simon N.; Cuthbert, Murray W.; Roberts, Ron J.; Stensland, Birgitta
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	3
Pages of publication	539
a	12.77 ± 0.001 Å
b	9.931 ± 0.001 Å
c	15.56 ± 0.001 Å
α	90 ± 0.01°
β	107.95 ± 0.01°
γ	90 ± 0.01°
Cell volume	1877.3 ± 0.3 Å³
Cell temperature	298 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections	0.106
Weighted residual factors for significantly intense reflections	0.046
Goodness-of-fit parameter for all reflections	1.817
Goodness-of-fit parameter for significantly intense reflections	1.069
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4505329.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505329.cif
51389	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505329 via cif-deposit CGI script.	4505329.cif