Crystallography Open Database

Information card for entry 1557351

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Coordinates	1557351.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	t-6-Hydroxy-4,5,6-trimethy1-2,r-4,t-5-trinitrocyclohex-2-enone
Formula	C9 H11 N3 O8
Calculated formula	C9 N3 O8
SMILES	O=C1C(=C[C@@](N(=O)=O)([C@](N(=O)=O)([C@@]1(O)C)C)C)N(=O)=O.O=C1C(=C[C@](N(=O)=O)([C@@](N(=O)=O)([C@]1(O)C)C)C)N(=O)=O
Title of publication	Photochemical Nitration by Tetranitromethane. Part XXVI. Adduct Formation in the Photochemical Reaction of 1,2,3-Trimethylbenzene: the Formation of 'Double' Adducts Including Nitronic Esters
Authors of publication	Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Young, Dawson A. W.
Journal of publication	Acta Chemica Scandinavica
Year of publication	1996
Journal volume	50
Pages of publication	29 - 47
a	6.943 ± 0.004 Å
b	20.41 ± 0.003 Å
c	8.281 ± 0.001 Å
α	90°
β	101.23 ± 0.03°
γ	90°
Cell volume	1151 ± 0.7 Å³
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.03
Weighted residual factors for all reflections included in the refinement	0.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
248320 (current)	2020-02-20	cif/ Adding structures of 1557351 via cif-deposit CGI script.	1557351.cif