On the structure and conformational disorder of 1,2,3,4,7,8,9,10-octahydro-4-(4′-methoxybenzylidene)-11-(4′-methoxyphenyl)-11aH-dibenzo[c,f]-[1,2] diazepine

Research output: Contribution to journalArticle

Abstract

C28H30N2O2 (Mr = 426.56) crystallizes in the monoclinic system, space group P21/n with a = 18.236(1), b = 7.675(1), c = 16.455(1) Å; β = 100.37(1)°, V = 2265.4(6) Å3, Z = 4, Dc = 1.251 g cm-3 and μ(Cu Kα) = 6.3 cm-1. The structure has been solved by direct methods and after inclusion of a conformational disorder for the 4′-methoxybenzylidene moiety, refined to R = 0.062 for 2133 observed reflections. The tautomeric proton is bound to C11(A). The puckering of the fused ring system together with the established conformational disorder of the 4′-methoxybenzylidene group are discussed.

Original languageEnglish
Pages (from-to)333-340
Number of pages8
JournalJournal of Molecular Structure
Volume101
Issue number3-4
DOIs
Publication statusPublished - 1983

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Protons
disorders
inclusions
protons
rings
dibenzo(c,f)(1,2)diazepine

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Science (miscellaneous)
  • Atomic and Molecular Physics, and Optics

Cite this

@article{7ee7ee51ace44508bdc5e5c6dc84e668,
title = "On the structure and conformational disorder of 1,2,3,4,7,8,9,10-octahydro-4-(4′-methoxybenzylidene)-11-(4′-methoxyphenyl)-11aH-dibenzo[c,f]-[1,2] diazepine",
abstract = "C28H30N2O2 (Mr = 426.56) crystallizes in the monoclinic system, space group P21/n with a = 18.236(1), b = 7.675(1), c = 16.455(1) {\AA}; β = 100.37(1)°, V = 2265.4(6) {\AA}3, Z = 4, Dc = 1.251 g cm-3 and μ(Cu Kα) = 6.3 cm-1. The structure has been solved by direct methods and after inclusion of a conformational disorder for the 4′-methoxybenzylidene moiety, refined to R = 0.062 for 2133 observed reflections. The tautomeric proton is bound to C11(A). The puckering of the fused ring system together with the established conformational disorder of the 4′-methoxybenzylidene group are discussed.",
author = "G. Argay and A. K{\'a}lm{\'a}n",
year = "1983",
doi = "10.1016/0022-2860(83)85028-5",
language = "English",
volume = "101",
pages = "333--340",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",
number = "3-4",

}

TY - JOUR

T1 - On the structure and conformational disorder of 1,2,3,4,7,8,9,10-octahydro-4-(4′-methoxybenzylidene)-11-(4′-methoxyphenyl)-11aH-dibenzo[c,f]-[1,2] diazepine

AU - Argay, G.

AU - Kálmán, A.

PY - 1983

Y1 - 1983

N2 - C28H30N2O2 (Mr = 426.56) crystallizes in the monoclinic system, space group P21/n with a = 18.236(1), b = 7.675(1), c = 16.455(1) Å; β = 100.37(1)°, V = 2265.4(6) Å3, Z = 4, Dc = 1.251 g cm-3 and μ(Cu Kα) = 6.3 cm-1. The structure has been solved by direct methods and after inclusion of a conformational disorder for the 4′-methoxybenzylidene moiety, refined to R = 0.062 for 2133 observed reflections. The tautomeric proton is bound to C11(A). The puckering of the fused ring system together with the established conformational disorder of the 4′-methoxybenzylidene group are discussed.

AB - C28H30N2O2 (Mr = 426.56) crystallizes in the monoclinic system, space group P21/n with a = 18.236(1), b = 7.675(1), c = 16.455(1) Å; β = 100.37(1)°, V = 2265.4(6) Å3, Z = 4, Dc = 1.251 g cm-3 and μ(Cu Kα) = 6.3 cm-1. The structure has been solved by direct methods and after inclusion of a conformational disorder for the 4′-methoxybenzylidene moiety, refined to R = 0.062 for 2133 observed reflections. The tautomeric proton is bound to C11(A). The puckering of the fused ring system together with the established conformational disorder of the 4′-methoxybenzylidene group are discussed.

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U2 - 10.1016/0022-2860(83)85028-5

DO - 10.1016/0022-2860(83)85028-5

M3 - Article

AN - SCOPUS:48749144734

VL - 101

SP - 333

EP - 340

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

IS - 3-4

ER -