Crystallography Open Database

Information card for entry 1554934

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Coordinates	1554934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 Fe N O2 S
Calculated formula	C19 H23 Fe N O2 S
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[C@H](NS(=O)C(C)(C)C)c1occc1)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Silyloxide-promoted diastereoselective addition of aryl and heterocyclic trimethylsilanes to N-tert-butanesulfinylimines.
Authors of publication	Das, Manas; O'Shea, Donal F
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	8
Pages of publication	1962 - 1965
a	5.84461 ± 0.00004 Å
b	11.3132 ± 0.00006 Å
c	13.829 ± 0.00008 Å
α	90°
β	95.4227 ± 0.0006°
γ	90°
Cell volume	910.298 ± 0.01 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0205
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0499
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238220 (current)	2019-11-24	cif/ Adding structures of 1554934 via cif-deposit CGI script.	1554934.cif