Crystallography Open Database

Information card for entry 1558577

Preview

Coordinates	1558577.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Hydroxy cycloadduct
Formula	C13 H13 N3 O7
Calculated formula	C13 N3 O7
SMILES	O[C@H]1[C@@]2(ON3O[C@@H]2c2c([C@@H]1C3(N(=O)=O)N(=O)=O)cc(cc2)C)C.O[C@@H]1[C@]2(ON3O[C@H]2c2c([C@H]1C3(N(=O)=O)N(=O)=O)cc(cc2)C)C
Title of publication	Photochemical Nitration by Tetranitromethane. Part XXI. The Regiochemistry of Nitrito‒Trinitromethyl and Nitro‒Trinitromethyl Addition to 2,6-Dimethylnaphthalene
Authors of publication	Calvert, Jane L.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.
Journal of publication	Acta Chemica Scandinavica
Year of publication	1994
Journal volume	48
Pages of publication	917 - 928
a	15.028 ± 0.003 Å
b	10.71 ± 0.002 Å
c	16.779 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2700.6 ± 0.9 Å³
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.166
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
254231 (current)	2020-07-13	cif/ Adding structures of 1558577 via cif-deposit CGI script.	1558577.cif