Refinement of the crystal structure of histidine hydrochloride monohydrate

Donohue, Jerry; Caron, A.

doi:10.1107/s0365110x64003048

Cited by 75 publications

(33 citation statements)

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“…The conventional R(F 2) was 0-036. Table 2 shows the final parameters with their standard deviation (b) together with the parameters derived from the modified Laue measurements (c) and those of the X-ray structure determination (a) (Donohue & Caron, 1964). To compare the parameters on a statistical basis we made normal and half-normal probability plots (Abraham & ( × 10 4) and temperature parameters ( x 10 4) (a) X-ray structure determination (Donohue & Caron, 1964); (b) neutron structure determination (FHM); (c) modified Laue measurements.…”

Section: Comparison With Results From a Four-circle Diffractometermentioning

confidence: 99%

“…From the remaining 1633 structure factors we averaged the symmetry equivalents and determined their standard deviation O' ex p. We found a linear relationship aexp=3+0"lF 2 used in the least-squares refinement. The 385 symmetry-independent reflexions showed clearly on a difference Fourier map that a hydrogen atom of the water molecule was misplaced in the X-ray structure determination (Donohue & Caron, 1964). For the second 30 films (a vertical) we evaluated only the intensities on the antifocusing side: (2177 reflexions).…”

Section: Structure Ref'mementmentioning

confidence: 99%

“…The starting parameters were the atomic positions given by Donohue & Caron (1964) together with isotropic temperature factors. The erroneous x parameter of one hydrogen atom, mentioned above, was corrected.…”

Section: Structure Ref'mementmentioning

confidence: 99%

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Photographic neutron diffraction study ofL-histidine.HCl.H₂O by the modified Laue method

Hohlwein¹

1977

Acta Cryst Sect A

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Film-recorded neutron intensities from modified Laue measurements (a convergent-beam technique) were evaluated quantitatively and a crystal structure was refined. About 4000 reflexions were collected on 60 films in altogether 30 hours 3 exposure of a 0.3 mm crystal of L-histidine. HC1. H20, space group P212121 with a = 15-36, b =8.92 and c= 6"88 A. The corrections necessary for this technique are described. The structure factors were derived from the optical densities scanned by an automatic microdensitometer and processed by computer programs. Refinement on 741 symmetry-independent reflexions yielded R(F 2) = 0.121. The parameters obtained are compared with those from conventional four-circle work. The mean differences in the positional parameters are 0.009 A for C, O and C1 and 0-022 A for H. For the anisotropic temperature factors U~ differences of 0.0054 and 0.0105 A 2 for heavy atoms and hydrogens respectively were observed between the results of the two techniques. A hydrogen atom misplaced in earlier X-ray work was located from film data collected in only 15 hours.

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Section: Comparison With Results From a Four-circle Diffractometermentioning

confidence: 99%

Section: Structure Ref'mementmentioning

confidence: 99%

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Photographic neutron diffraction study ofL-histidine.HCl.H₂O by the modified Laue method

Hohlwein¹

1977

Acta Cryst Sect A

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“…The strong bond between N-H of the imidazole ring and the carboxyl group of a neighboring molecule is the fundamental intermolecular link, resulting in a spiral arrangement along the c-axis (Donohue & Caron, 1964). The coupling of the four zwitterions in the unit cell leads to 297 optical normal modes decomposed into irreducible representations of the factor group D 2 as Γ op = 75 A + 74 (B 1 + B 2 + B 3 ) and the acoustic modes can be expressed as Γ ac = B 1 + B 2 + B 3 .…”

Section: L-histidine Hydrochloride Monohydratementioning

confidence: 99%

High Pressure Raman Spectra of Amino Acid Crystals

Freire¹,

Júnior²,

Abagaro³

et al. 2012

Vibrational Spectroscopy

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“…The D rss values determined from the corresponding singlecrystal diffraction structures (CSD codes: HISTCM12 and 15 JAYNUS) [41][42] are listed in Table 1. Note that while the shortest C-C distances for the CO-C (2.57 Å) and CO-C Table 1 corresponds to a sum over multiple distances of 5.26 Å and longer.…”

mentioning

confidence: 99%

Longer-range distances by spinning-angle-encoding solid-state NMR spectroscopy

Becker‐Baldus

Kemp

Past

et al. 2011

Phys. Chem. Chem. Phys.

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A new spinning-angle-encoding spin-echo solid-state NMR approach is used to accurately determine the dipolar coupling corresponding to a C-C distance over 4 Å in a fully labelled dipeptide. The dipolar coupling dependent spin-echo modulation was recorded off magic angle, switching back to the magic angle for the 10 acquisition of the free-induction decay, so as to obtain optimum sensitivity. The retention of both ideal resolution and long-range distance sensitivity was achieved by redesigning a 600 MHz HX MAS NMR probe to provide fast angle switching during the NMR experiment: For 1.8 mm rotors, angle changes of up to~5 degrees in~10 ms were achieved at 12 kHz MAS. A new experimental design that combines a reference and a dipolar-modulated experiment and a master-curve approach to data interpretation is presented.

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Refinement of the crystal structure of histidine hydrochloride monohydrate

Cited by 75 publications

References 0 publications

Photographic neutron diffraction study ofL-histidine.HCl.H₂O by the modified Laue method

Photographic neutron diffraction study ofL-histidine.HCl.H₂O by the modified Laue method

High Pressure Raman Spectra of Amino Acid Crystals

Longer-range distances by spinning-angle-encoding solid-state NMR spectroscopy

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Refinement of the crystal structure of histidine hydrochloride monohydrate

Cited by 75 publications

References 0 publications

Photographic neutron diffraction study ofL-histidine.HCl.H2O by the modified Laue method

Photographic neutron diffraction study ofL-histidine.HCl.H2O by the modified Laue method

High Pressure Raman Spectra of Amino Acid Crystals

Longer-range distances by spinning-angle-encoding solid-state NMR spectroscopy

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Product

Resources

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Photographic neutron diffraction study ofL-histidine.HCl.H₂O by the modified Laue method

Photographic neutron diffraction study ofL-histidine.HCl.H₂O by the modified Laue method