Crystallography Open Database

Information card for entry 2238722

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Structure parameters

Chemical name	2-(3-Nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
Formula	C20 H14 N2 O3 S
Calculated formula	C20 H14 N2 O3 S
SMILES	c1(cc(ccc1)C1N(c2ccccc2)C(=O)c2ccccc2S1)N(=O)=O
Title of publication	2-(3-Nitrophenyl)-3-phenyl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one
Authors of publication	Yennawar, Hemant P.; Silverberg, Lee J.; Minehan, Michael J.; Tierney, John
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1679
a	9.8741 ± 0.0013 Å
b	13.0544 ± 0.0018 Å
c	13.365 ± 0.002 Å
α	90°
β	100.878 ± 0.004°
γ	90°
Cell volume	1691.8 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0379
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238722.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238722.cif
91130	2013-12-09	cif/ Adding structures of 2238722 via cif-deposit CGI script.	2238722.cif