The crystal structure of spermine phosphate hexahydrate

Iitaka, Yōichi; Huse, Yukiko

doi:10.1107/s0365110x65000191

Cited by 34 publications

(12 citation statements)

References 2 publications

(2 reference statements)

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“…This sheet has the composition HPO42-.3H20 and contains parallel chains of monohydrogen phosphate ions running along the aaxis which are held together by water molecules. As predicted by Iitaka & Huse (1965), the water molecules form a network of hydrogen bonds which resembles a distorted ice-Ih structure. The repeat distance of these water chains is a = 7.931 ~ at 125 K. This is analogous to the length of the c axis in ice-Ih, which is 7.32/~ (Rottger, Endriss, 12u'inger, Doyle & Kuhs, 1994).…”

Section: Table 4 Torsion Angles (O) Of the Spermine Backbone C And Nmentioning

confidence: 74%

“…Using initial non-H-atom positions from the X-ray study of Iitaka & Huse (1965) the crystal structure was first refined by differential Fourier synthesis (McMullan, 1976). A difference-Fourier map revealed the nondisordered hydrogen positions.…”

Section: Structure Refinementmentioning

confidence: 99%

“…Spermine has a strong affinity for nucleic acids and affects the rate and extent of nucleic acid biosynthesis (for reviews, see Tabor & Tabor, 1976;Morris & Marton, 1981). The crystal structure of spermine phosphate hexahydratet was first determined by Iitaka & Huse (1965) from X-ray Weissenberg photographic data, but the hydrogen positions were not located. This structure is well suited for a more detailed crystallographic study.…”

Section: Introductionmentioning

confidence: 99%

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Structure and Thermal Vibrations of Spermine Phosphate Hexahydrate from Neutron Diffraction Data at 125K

Cohen

Craven²,

Klooster³

1997

Acta Crystallogr Sect B

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Spermine phosphate hexahydrate crystallizes in space group P2(1)/a with unit-cell dimensions a = 7.931 (1), b = 23.158 (5), c = 6.856 (2) A, and beta = 113.44 (2) degrees at 125 K with unit-cell contents [(C10H30N4)2(4+)(HPO4)4(2-).12H2O]. The packing of spermines and monohydrogen phosphates in this crystal structure has features which may be relevant to the binding of spermine to DNA. Another important structural feature is the presence of channels containing water that is hydrogen bonded as in ice-Ih with disordered protons. The channels occur between sheets of spermine long chains and are also bordered by hydrogen-bonded monohydrogen phosphate chains. The hydrogen-bonding scheme of these water chains proposed on the basis of an earlier X-ray study is now confirmed. Nuclear positions, anisotropic mean-square (m.s.) displacements, an overall scale factor and two extinction parameters (rho and g) were refined using full-matrix least-squares giving values of R(F0(2)) = 0.09, Rw(F0(2)) = 0.11 and S = 1.02. Thermal vibrational analysis revealed that the backbone of the spermine cation can be described as a single rigid segment with a substantial libration of 27 deg2 around the spermine molecular long axis.

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Section: Table 4 Torsion Angles (O) Of the Spermine Backbone C And Nmentioning

confidence: 74%

Section: Structure Refinementmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Structure and Thermal Vibrations of Spermine Phosphate Hexahydrate from Neutron Diffraction Data at 125K

Cohen

Craven²,

Klooster³

1997

Acta Crystallogr Sect B

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“…As first reported by Virkler et al, the Raman spectrum of semen and other body fluids can be highly heterogeneous . It has been well established that individual components of semen, such as spermine phosphate hexahydrate, can even precipitate as a stain dries . It is, therefore, critical to characterize highly heterogeneous targets to optimize identifications with this approach.…”

Section: Resultsmentioning

confidence: 98%

Universal detection of body fluid traces in situ with Raman hyperspectroscopy for forensic purposes: Evaluation of a new detection algorithm (HAMAND) using semen samples

McLaughlin

Fikiet

Ando³

et al. 2019

J Raman Spectroscopy

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Towards closing the technological gaps in forensic science, Raman spectroscopy has been a boon to the field. One area that this technique shows exceptional promise is in body fluid identification and characterization, but substrate interference remains a major impediment to its practical implementation. Here, we present an approach for the universal detection of body fluids regardless of the substrate. This approach, which is based on Raman hyperspectroscopy and multivariate curve resolution, was applied to datasets representing simulated semen evidence. In every instance, the signal of the fluid was extracted and matched to a reference of semen. This approach has immediate application for body fluid detection and allows for a universal, automatic, nondestructive, on‐field method for confirmatory identification of body fluid traces at a crime scene. This approach is applicable where an analyte is either a minor contributor or spatially distributed on a strongly interfering substrate.

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“…The conformation of a molecule may be established by means of intramolecular potential energy calculations, as for spermine (Liquori, Costantino, Crescenzi, Ella, Giglio, Puliti, De Santis Savino & Vitagliano, 1967;Giglio, Liquori, Puliti & Ripamonti, 1966;Iitaka & Huse, 1965) and N,N'-dicyclohexylurea. The appearance of more than one minimum in the intramolecular energy map necessitates taking into account several conformations (as a rule two or three at most) which may increase the computing time, in the worst case, by a factor of two or three.…”

Section: General Considerationsmentioning

confidence: 99%

Some remarks about potential energy calculations in crystals

Coiro¹,

Giglio²,

Quagliata³

1972

Acta Crystallogr Sect B

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The method of calculating the potential energy in crystals to determine the molecular packing ha~ rarely been used. Since this approach is likely to be employed more frequently to solve the phase problem and for theoretical calculation of physical properties, it is believed to be useful both to clarify the strategy used in applying the packing analysis and to emphasize some misconceptions about its real power and limits on the basis of our experience. As an example the paper of Kawaguchi, Takashina, Tanaka & Watanab6 on the crystal structure of bromoform is discussed.

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The crystal structure of spermine phosphate hexahydrate

Cited by 34 publications

References 2 publications

Structure and Thermal Vibrations of Spermine Phosphate Hexahydrate from Neutron Diffraction Data at 125K

Structure and Thermal Vibrations of Spermine Phosphate Hexahydrate from Neutron Diffraction Data at 125K

Universal detection of body fluid traces in situ with Raman hyperspectroscopy for forensic purposes: Evaluation of a new detection algorithm (HAMAND) using semen samples

Some remarks about potential energy calculations in crystals

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