1996
DOI: 10.1071/ch9960413
|View full text |Cite
|
Sign up to set email alerts
|

The Crystal Structure of cis-Inositol Monohydrate—Un Objet Retrouvé

Abstract: cis-Inositol monohydrate, C6H12O6.H2O, crystallizes in the monoclinic space group P 21/n [a 9.900(8), b 9.296(8), c 17.795(15) Ǻ, β 90.5(1)°, Z 8]. The normalized structure factors Eh have an atypical statistical distribution, and attempts to solve the structure by direct methods (triplet relationships) were unsuccessful. The structure was ultimately solved by Patterson and Fourier methods, and was refined by full-matrix least squares [Rw = 0.047 for 1665 independent reflections ≥2σ(Imin)]. The cis-inositol … Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1
1
1

Citation Types

0
6
0

Year Published

2008
2008
2020
2020

Publication Types

Select...
5

Relationship

0
5

Authors

Journals

citations
Cited by 5 publications
(6 citation statements)
references
References 1 publication
0
6
0
Order By: Relevance
“…The hydrogen-bonding pattern with the lowest energy was transferred to the experimental crystal structure and subsequently energy-minimized using dispersion-corrected density functional theory (Perdew et al, 1996;Grimme, 2006), with the positions of the non-H atoms and the unit cell fixed. In cis-inositol monohydrate, singlecrystal analysis showed the H atoms involved in intramolecular hydrogen bonds to be disordered (Freeman et al, 1996). Our short molecular dynamics simulations show that it is highly likely that the H atoms involved in intramolecular hydrogen bonds in the high-temperature phase 5-D, and probably also in 5-E, are also disordered.…”
Section: Structure Determination From X-ray Powder Diffraction Datamentioning
confidence: 73%
See 3 more Smart Citations
“…The hydrogen-bonding pattern with the lowest energy was transferred to the experimental crystal structure and subsequently energy-minimized using dispersion-corrected density functional theory (Perdew et al, 1996;Grimme, 2006), with the positions of the non-H atoms and the unit cell fixed. In cis-inositol monohydrate, singlecrystal analysis showed the H atoms involved in intramolecular hydrogen bonds to be disordered (Freeman et al, 1996). Our short molecular dynamics simulations show that it is highly likely that the H atoms involved in intramolecular hydrogen bonds in the high-temperature phase 5-D, and probably also in 5-E, are also disordered.…”
Section: Structure Determination From X-ray Powder Diffraction Datamentioning
confidence: 73%
“…For structure solution, the starting molecular geometry for rac-1 was taken from the single-crystal structure of the known polymorph of l-chiro-inositol (l-1-A) (CSD reference code FOPKOK; Jeffrey & Yeon, 1987), for 5-A, 5-D and 5-E from cis-inositol monohydrate (5ÁH 2 O) (CSD reference code TAZMOW; Freeman et al, 1996) and for 7-C from polymorph B 7-B (CSD reference code MYINOL01; Khan et al, 2007). The crystal structures were solved without any problems.…”
Section: Structure Determination From X-ray Powder Diffraction Datamentioning
confidence: 99%
See 2 more Smart Citations
“…Inositol (cyclohexanehexol) exists in the form of eight diastereomers; all of them have been characterized by crystal structure analysis [2][3][4][5][6][7][8][9]. For the scyllo- (1,3,5/2,4,6)-isomer, a triclinic and amonoclinic polymorph have been observed, however, single crystals could only be obtained for the triclinic form [9].…”
Section: Discussionmentioning
confidence: 99%