Crystallography Open Database

Information card for entry 2243929

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Structure parameters

Chemical name	Ethyl 1-[<i>N</i>-(4-methylphenyl)-<i>N</i>-(methylsulfonyl)alanyl]piperidine-4-carboxylate
Formula	C19 H28 N2 O5 S
Calculated formula	C19 H28 N2 O5 S
SMILES	S(=O)(=O)(N(C(C(=O)N1CCC(CC1)C(=O)OCC)C)c1ccc(cc1)C)C
Title of publication	Crystal structures of two alanylpiperidine analogues
Authors of publication	Mambourg, Kalina; Tumanov, Nikolay; Henon, Gilles; Lanners, Steve; Garcia-Ladona, Javier; Wouters, Johan
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	11
a	8.5368 ± 0.0006 Å
b	9.6594 ± 0.0006 Å
c	13.5173 ± 0.0012 Å
α	75.947 ± 0.006°
β	79.302 ± 0.006°
γ	74.554 ± 0.005°
Cell volume	1033.47 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.093
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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