Crystallography Open Database

Information card for entry 2008860

2008859 << 2008860 >> 2008861

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2008860.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(2S,SR)-2-[1-(tert-Butoxycarbonyl)-pyrrolidinyl]-p-tolylsulfinylmethyl ketone
Formula	C18 H25 N O4 S
Calculated formula	C18 H25 N O4 S
SMILES	S(=O)(CC(=O)[C@H]1N(CCC1)C(=O)OC(C)(C)C)c1ccc(cc1)C
Title of publication	(2<i>S</i>,S<i>R</i>)-<i>tert</i>-Butyl 2-(<i>p</i>-tolylsulfinylacetyl)pyrrolidine-1-carboxylate
Authors of publication	Rubén A.Toscano; Alejandra Carrasco; Benjamín Ortiz; Rubén Sánchez-Obregón; Fernando Walle; Francisco Yuste
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	9
Pages of publication	1605 - 1607
a	9.45 ± 0.002 Å
b	11.581 ± 0.001 Å
c	17.544 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1920 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0897
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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