syn and anti conformations in 2-hydroxy-5-[(E)-(4-nitrophenyl)diazenyl]benzoic acid and two related salts

Yatsenko, A.V.; Paseshnichenko, K.A.

Авторы: Yatsenko Alexandr V., Paseshnichenko Ksenia A.
Журнал: Acta Crystallographica Section C: Crystal Structure Communications
Том: 70
Год издания: 2014
Издательство: Blackwell Publishing Inc.
Местоположение издательства: United Kingdom
Первая страница: 493
Последняя страница: 497
DOI: 10.1107/S2053229614007827
Аннотация: The crystal structures of 2-hydroxy-5-[(E)-(4-nitrophenyl)-diazenyl]benzoic acid, C13H9N3O5, (I), ammonium 2-hydroxy-5-[(E)-phenyldiazenyl]benzoate, NH4+center dot C13H9N2O3, (II), and sodium 2-hydroxy-5-[(E)-(4-nitrophenyl)diazenyl]benzoate trihydrate, Na+center dot C13H8N3O5 center dot 3H(2)O, (III), have been determined using single-crystal X-ray diffraction. In (I) and (III), the phenyldiazenyl and carboxylic acid/carboxylate groups are in an anti orientation with respect to each other, which is in accord with the results of density functional theory (DFT) calculations, whereas in (II), the anion adopts a syn conformation. In (I), molecules form slanted stacks along the [100] direction. In (II), anions form bilayers parallel to (010), the inner part of the bilayers being formed by the benzene rings, with the -OH and -COO- substituents on the bilayer surface. The NH4+ cations in (II) are located between the bilayers and are engaged in numerous N-H center dot center dot center dot O hydrogen bonds. In (III), anions form layers parallel to (001). Both Na+ cations have a distorted octahedral environment, with four octahedra edge-shared by bridging water O atoms, forming [Na-4(H2O)(12)](4+) units.
Добавил в систему: Пасешниченко Ксения Андреевна

	ИСТИНА	Войти в систему Регистрация
	ФНКЦ РР
	Главная Поиск Статистика О проекте Помощь

ИСТИНА

ФНКЦ РР

syn and anti conformations in 2-hydroxy-5-[(E)-(4-nitrophenyl)diazenyl]benzoic acid and two related saltsстатья

Прикрепленные файлы