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The role of hydrogen bonding in the incommensurate modulation of myo ‐inositol camphor ketal
Author(s) -
Savic Viktor,
Eder Felix,
Göb Christian,
Mihovilovic Marko D.,
Stanetty Christian,
Stöger Berthold
Publication year - 2021
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520620015929
Subject(s) - hydrogen bond , superspace , chemistry , camphor , crystallography , modulation (music) , hydrogen , stereochemistry , molecule , physics , mathematical physics , organic chemistry , supersymmetry , acoustics
myo ‐Inositol‐2,3‐ d ‐camphor ketal crystallizes as an incommensurate structure with the C 2(0σ 2 ½) superspace group symmetry [σ 2 = 0.1486 (3) at 100 K]. The bornane and myo ‐inositol moieties aggregate in distinct layers extending parallel to (001). The myo ‐inositol rings are connected by a complex hydrogen‐bonding network extending in two dimensions, which is disordered in the basic structure and (mostly) ordered in the actual modulated structure. The domains of definition of the H atoms in internal space were derived by chemical reasoning and modeled with crenel functions. By tracing the hydrogen bonding, distinct chains, which are periodic in the [100] direction, are identified. These chains possess one of two possible orientations with respect to the hydrogen bonding. The incommensurate modulation is characterized by a non‐periodic succession of the two chain orientations in the [010] direction. On heating, the σ 2 ‐component of the modulation wave vector decreases from σ 2 = 0.1486 (3) at 100 K to σ 2 = 0.1405 (6) at 430 K, which means that the periodicity of the modulation wave increases. No order–disorder phase transition was evidenced up to the melting point (with decomposition).