Crystallography Open Database

Information card for entry 1546762

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Structure parameters

Chemical name	cis-2-Nitro-N-(1-oxidotetrahydro-2H-thiopyran-4-yl)benzenesulfonamide
Formula	C11 H14 N2 O5 S2
Calculated formula	C11 H14 N2 O5 S2
SMILES	c1(c(cccc1)S(=O)(=O)NC1CCS(CC1)=O)N(=O)=O
Title of publication	Efficient and Stereoselective Syntheses of Isomerically Pure 4-Aminotetrahydro-2H-thiopyran 1-Oxide Derivatives
Authors of publication	Mizojiri, Ryo; Takami, Kazuaki; Ito, Tatsuya; Maeda, Hiroyuki; Yamano, Mitsuhisa; Kawamoto, Tetsuji
Journal of publication	Organic Process Research & Development
Year of publication	2017
Journal volume	21
Journal issue	7
Pages of publication	1034
a	9.411 ± 0.003 Å
b	14.986 ± 0.004 Å
c	19.855 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2800.2 ± 1.4 Å³
Cell temperature	100.2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	0.177
Diffraction radiation wavelength	1.5419 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546762.cif
199561	2017-08-05	cif/ Adding structures of 1546762 via cif-deposit CGI script.	1546762.cif