Crystallography Open Database

Information card for entry 1517156

Preview

Coordinates	1517156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 N O3 S
Calculated formula	C19 H23 N O3 S
SMILES	S1(=O)(=Nc2c([C@H](C1)[C@@H](CO)C)cc(cc2OC)C)c1ccccc1
Title of publication	Benzothiazines in synthesis. Toward the synthesis of pseudopteroxazole.
Authors of publication	Harmata, Michael; Hong, Xuechuan; Barnes, Charles L.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	13
Pages of publication	2201 - 2203
a	9.1575 ± 0.0004 Å
b	9.1575 ± 0.0004 Å
c	17.92 ± 0.0015 Å
α	90°
β	90°
γ	120°
Cell volume	1301.44 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517156.cif
120424	2014-07-15	cif/ Adding structures of 1517156 via cif-deposit CGI script.	1517156.cif