Crystallography Open Database

Information card for entry 4027559

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Structure parameters

Formula	C10 H8 N2 O S
Calculated formula	C10 H8 N2 O S
SMILES	S1c2c(ccc(c2)C#N)N(C(=O)C1)C
Title of publication	One-Pot Synthesis of Benzo[1,4]thiazin-3(4H)-ones and a Theoretical Study of the S-N Type Smiles Rearrangement Mechanism
Authors of publication	Yongmei Zhao; Yanmiao Wu; Jiong Jia; Dongju Zhang; Chen Ma
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8501 - 8506
a	8.3539 ± 0.0013 Å
b	9.2782 ± 0.0014 Å
c	13.883 ± 0.002 Å
α	101.664 ± 0.002°
β	90.914 ± 0.002°
γ	115.71 ± 0.002°
Cell volume	942.9 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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 all reflections	0.0544
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027559.cif
178454	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027559.cif
81643	2013-04-15	cif/ Adding structures of 4027559 via cif-deposit CGI script.	4027559.cif