Crystallography Open Database

Information card for entry 4108357

Preview

Coordinates	4108357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N O4 S
Calculated formula	C13 H15 N O4 S
SMILES	S=C1O[C@@H](c2cc(OC)ccc2)[C@@H](N1)C(=O)OCC
Title of publication	Catalytic Enantioselective Aldol Additions of α-Isothiocyanato Imides to Aldehydes
Authors of publication	Le Li; Eric G. Klauber; Daniel Seidel
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	12248 - 12249
a	10.9697 ± 0.0005 Å
b	5.1144 ± 0.0003 Å
c	11.8901 ± 0.0006 Å
α	90°
β	100.446 ± 0.001°
γ	90°
Cell volume	656.02 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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