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The Crystal and Molecular Structure of rac‐15‐cyano‐1,2,2,7,7,12,12‐heptamethyl corrin hydrochloride, metal free corrin
Author(s) -
Edmond Eric D.,
CrowfootHodgkin Dorothy
Publication year - 1975
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19750580236
Subject(s) - corrin , chemistry , monoclinic crystal system , crystallography , ring (chemistry) , hydrochloride , crystal (programming language) , metal , crystal structure , group (periodic table) , stereochemistry , organic chemistry , computer science , programming language
The crystal structure of a metal free corrin hydrochloride synthesised by Eschenmoser & Fischli has been found by X‐ray analysis. The crystals are monoclinic and contain ethanol of crystallisation; a = 10.84 Å, b = 12.04 Å, c = 26.04 Å, γ = 120.4 in space group P2 1 /a. The structure was determined by direct methods and refined to R = 0.076 for 3252 statistically significant reflections with θ < 70° (Cu Kα). The A ring is found to be markedly displaced from the mean plane of the other three rings; hydrogen atoms are observed in difference electron density maps to be bonded to N21 and N23 of the nucleus. Details of the shape and dimensions of the nucleus are discussed.