Crystallography Open Database

Information card for entry 2242412

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Structure parameters

Chemical name	3-(2-chloroethyl)-<i>r</i>-2,<i>c</i>-6-bis(4-fluorophenyl)piperidin-4-one
Formula	C19 H18 Cl F2 N O
Calculated formula	C19 H18 Cl F2 N O
SMILES	ClCC[C@H]1C(=O)C[C@@H](N[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1.ClCC[C@@H]1C(=O)C[C@H](N[C@H]1c1ccc(F)cc1)c1ccc(F)cc1
Title of publication	Crystal structures of two new 3-(2-chloroethyl)-<i>r</i>(2),<i>c</i>(6)-diarylpiperidin-4-ones
Authors of publication	Rajkumar, K.; Sivakumar, S.; Arulraj, R.; Kaur, Manpreet; Jasinski, Jerry P.; Manimekalai, A.; Thiruvalluvar, A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	4
Pages of publication	483 - 486
a	5.5105 ± 0.0002 Å
b	24.2612 ± 0.0006 Å
c	12.8622 ± 0.0003 Å
α	90°
β	93.809 ± 0.003°
γ	90°
Cell volume	1715.77 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
206886 (current)	2018-03-10	cif/ hkl/ Adding structures of 2242411, 2242412 via cif-deposit CGI script.	2242412.cif 2242412.hkl