Crystallography Open Database

Information card for entry 1504155

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Structure parameters

Common name	2-p-Nitrophenylsulfanyl-benzothiazole
Formula	C13 H8 N2 O2 S2
Calculated formula	C13 H8 N2 O2 S2
SMILES	s1c(Sc2ccc(cc2)N(=O)=O)nc2c1cccc2
Title of publication	Intra- and intermolecular C-S bond formation using a single catalytic system: first direct access to arylthiobenzothiazoles.
Authors of publication	Murru, Siva; Ghosh, Harisadhan; Sahoo, Santosh K.; Patel, Bhisma K.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	19
Pages of publication	4254 - 4257
a	7.4427 ± 0.0006 Å
b	9.3482 ± 0.0007 Å
c	18.2369 ± 0.0014 Å
α	90°
β	95.639 ± 0.004°
γ	90°
Cell volume	1262.71 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0909
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1839
Weighted residual factors for all reflections included in the refinement	0.217
Goodness-of-fit parameter for all reflections included in the refinement	1.192
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1504155.cif
176729	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.	1504155.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504155.cif
39419	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504155 via cif-deposit CGI script.	1504155.cif