Crystallography Open Database

Information card for entry 1503815

Preview

Coordinates	1503815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 N O S
Calculated formula	C21 H15 N O S
SMILES	s1n(c2ccccc2c1=O)C=C(c1ccccc1)c1ccccc1
Title of publication	Unexpected formation of 2,1-benzisothiazol-3-ones from oxathiolano ketenimines: a rare tandem process.
Authors of publication	Alajarin, Mateo; Bonillo, Baltasar; Sanchez-Andrada, Pilar; Vidal, Angel; Bautista, Delia
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	6
Pages of publication	1365 - 1368
a	9.4504 ± 0.0004 Å
b	10.081 ± 0.0004 Å
c	17.013 ± 0.0007 Å
α	90°
β	91.039 ± 0.002°
γ	90°
Cell volume	1620.55 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1503815.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503815.cif
39105	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503815 via cif-deposit CGI script.	1503815.cif