Crystallography Open Database

Information card for entry 7153331

Preview

Coordinates	7153331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O5 S
Calculated formula	C20 H19 N O5 S
SMILES	S(=O)(=O)(N1C(=O)OC(C1=O)(C/C=C\C)c1ccccc1)c1ccc(cc1)C
Title of publication	Synthesis of oxazolidinones initiated by regio- and diastereo-controlled crotylation of alpha-dicarbonyl compounds.
Authors of publication	Shibata, Ikuya; Kojima, Ryota; Tsunoi, Shinji; Nozaki, Takashi; Watanabe, Tomonari; Ninomiya, Atsushi; Yasuda, Makoto; Baba, Akio
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	9
Pages of publication	2009 - 2011
a	7.868 ± 0.001 Å
b	16.732 ± 0.003 Å
c	7.761 ± 0.001 Å
α	94.34 ± 0.01°
β	107.74 ± 0.01°
γ	92.45 ± 0.01°
Cell volume	968 ± 0.3 Å³
Cell temperature	296.2 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 significantly intense reflections	0.0564
Weighted residual factors for all reflections included in the refinement	0.1873
Goodness-of-fit parameter for all reflections included in the refinement	1.288
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7153331.cif
93026	2014-01-12	cif/ Adding structures of 7153330, 7153331, 7153332, 7153333, 7153334 via cif-deposit CGI script.	7153331.cif