Crystallography Open Database

Information card for entry 7159382

Preview

Coordinates	7159382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N2 O9 S2
Calculated formula	C18 H18 N2 O9 S2
SMILES	S(=O)(=O)([C@]1(N(=O)=O)C[C@](S(=O)(=O)c2ccccc2)(N(=O)=O)CC[C@H]1O)c1ccccc1.S(=O)(=O)([C@@]1(N(=O)=O)C[C@@](S(=O)(=O)c2ccccc2)(N(=O)=O)CC[C@@H]1O)c1ccccc1
Title of publication	Cyclic β-hydroxy-α-nitrosulfone isomers readily interconvert <i>via</i> open-chain aldehyde forms.
Authors of publication	Wade, Peter A.; Tandon, Ruchi; Carroll, Patrick J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	24
Pages of publication	5033 - 5039
a	8.2381 ± 0.0002 Å
b	9.8787 ± 0.0003 Å
c	25.0484 ± 0.0006 Å
α	90.026 ± 0.002°
β	92.03 ± 0.002°
γ	91.303 ± 0.002°
Cell volume	2036.67 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0579
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1538
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284956 (current)	2023-07-05	cif/ Updating files of 7159382 Original log message: Adding full bibliography for 7159382.cif.	7159382.cif
284036	2023-05-27	cif/ Adding structures of 7159382 via cif-deposit CGI script.	7159382.cif