Crystallography Open Database

Information card for entry 1544274

Preview

Structure parameters

Chemical name	3-Chloro-<i>r</i>-2,<i>c</i>-6-bis(4-fluorophenyl)-3-methylpiperidin-4-one
Formula	C18 H16 Cl F2 N O
Calculated formula	C18 H16 Cl F2 N O
SMILES	Cl[C@]1([C@H](N[C@H](CC1=O)c1ccc(F)cc1)c1ccc(F)cc1)C.Cl[C@@]1([C@@H](N[C@@H](CC1=O)c1ccc(F)cc1)c1ccc(F)cc1)C
Title of publication	3-Chloro-<i>r</i>-2,<i>c</i>-6-bis(4-fluorophenyl)-3-methylpiperidin-4-one
Authors of publication	Arulraj, R.; Sivakumar, S.; Thiruvalluvar, A.; Kaur, Manpreet; Jasinski, Jerry P.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	10
Pages of publication	x161580
a	6.2844 ± 0.0002 Å
b	11.7141 ± 0.0005 Å
c	21.6006 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1590.15 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
187281 (current)	2016-10-12	cif/ hkl/ Adding structures of 1544274 via cif-deposit CGI script.	1544274.cif 1544274.hkl