Crystallography Open Database

Information card for entry 2242003

2242002 << 2242003 >> 2242004

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Structure parameters

Chemical name	3-Chloro-3-methyl-<i>r</i>-2,<i>c</i>-6-di-<i>p</i>-tolylpiperidin-4-one
Formula	C20 H22 Cl N O
Calculated formula	C20 H22 Cl N O
SMILES	Cl[C@@]1(C(=O)C[C@@H](N[C@@H]1c1ccc(cc1)C)c1ccc(cc1)C)C.Cl[C@]1(C(=O)C[C@H](N[C@H]1c1ccc(cc1)C)c1ccc(cc1)C)C
Title of publication	Crystal structures of three 3-chloro-3-methyl-2,6-diarylpiperidin-4-ones
Authors of publication	Arulraj, R.; Sivakumar, S.; Kaur, Manpreet; Thiruvalluvar, A.; Jasinski, Jerry P.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	107 - 111
a	13.0578 ± 0.0002 Å
b	22.6513 ± 0.0004 Å
c	5.93756 ± 0.00008 Å
α	90°
β	90°
γ	90°
Cell volume	1756.19 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.035
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2242003.cif 2242003.hkl
190000	2017-01-07	cif/ hkl/ Adding structures of 2242002, 2242003, 2242004 via cif-deposit CGI script.	2242003.cif 2242003.hkl