Crystallography Open Database

Information card for entry 1557347

Preview

Coordinates	1557347.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,3,4-Trimethyl-c-2,c-5-dinitro-t-6-trinitromethylcyclohex-3-en-r-1-ol ethyl etherate
Formula	C14 H23 N5 O12
Calculated formula	C14 N5 O12
SMILES	O[C@@H]1[C@](N(=O)=O)(C(=C([C@H](N(=O)=O)[C@H]1C(N(=O)=O)(N(=O)=O)N(=O)=O)C)C)C.O(CC)CC.O[C@H]1[C@@](N(=O)=O)(C(=C([C@@H](N(=O)=O)[C@@H]1C(N(=O)=O)(N(=O)=O)N(=O)=O)C)C)C.O(CC)CC
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	14.569 ± 0.005 Å
b	12.086 ± 0.004 Å
c	11.793 ± 0.004 Å
α	90°
β	105.63 ± 0.03°
γ	90°
Cell volume	1999.7 ± 1.2 Å³
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for significantly intense reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.096
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
248316 (current)	2020-02-20	cif/ Adding structures of 1557347 via cif-deposit CGI script.	1557347.cif