Crystallography Open Database

Information card for entry 7219014

7219013 << 7219014 >> 7219015

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Coordinates	7219014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 N2 O S3
Calculated formula	C17 H20 N2 O S3
SMILES	c1([C@@](c2cccs2)(C)NS(C(C)(C)C)=O)nc2c(cccc2)s1
Title of publication	Asymmetric synthesis of fluorinated amino-benzothiazol derivatives by additions of 2-lithiated benzothiazoles to (S)-N-t-butylsulfinyl-ketimines
Authors of publication	Dai, Yanling; Xie, Chen; Wu, Lingmin; Mei, Haibo; Soloshonok, Vadim A.; Han, Jianlin; Pan, Yi
Journal of publication	RSC Adv.
Year of publication	2014
a	8.2731 ± 0.0004 Å
b	10.7452 ± 0.0005 Å
c	20.7803 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1847.29 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0325
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7219014.cif
128152	2014-12-05	cif/ Adding structures of 7219014 via cif-deposit CGI script.	7219014.cif