Patterson function interpretation for molecules containing planar groups

Tollin, P.; Cochran, William Cox

doi:10.1107/s0365110x64003279

Cited by 44 publications

(38 citation statements)

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“…The I(0,~o) function of Tollin & Cochran (1964) was computed with the sharpened Patterson coefficients [Fs(h) [ 2, calculated using the modification function proposed by Wunderlich (1965) with constants a=2.0 and p=7.25. The results, obtained by integrating the Patterson function over a disc of radius 3.5 A,, were plotted on a SansonFlamsteed projection (Fig.…”

Section: Structure-determinationmentioning

confidence: 99%

The crystal and molecular structure of 5-chloro-2'-deoxyuridine

Young¹,

Morris²

1973

Acta Crystallogr Sect B

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5-Chloro-2'-deoxyuridine (C9H1 tC1N2Os) crystallizes in the space group P21 with one molecule per asymmetric unit and with unit-cell dimensions a= 9.118 (8), b = 5-090 (5), c= 11"992 (8) A and fl= 107040 ' (3). The structure was solved by Patterson interpretation methods and the positional and thermal parameters were refined by the method of least squares, using anisotropic temperature factors for the nonhydrogen atoms. The final R index for the 1228 reflexions used in the refinement process is 0.038 and the standard deviations in the bond lengths and angles are about 0.005 A, and 0"3 ° respectively.

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Section: Structure-determinationmentioning

confidence: 99%

The crystal and molecular structure of 5-chloro-2'-deoxyuridine

Young¹,

Morris²

1973

Acta Crystallogr Sect B

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“…It is a valuable reagent in the qualitative and quantitative determination of c~-amino acids, proteins, and some of their degradation products because the reaction produces a deep blue color and also causes a stoichiometric amount of carbon dioxide to be evolved. Since this work began, reference has been made (Tollin & Cochran, 1964) to an unpublished thesis (Tollin, 1963) concerning this crystal structure. An account of the initial synthesis of ninhydrin by Ruhemann in 1910 and his subsequent study of its reactions, including the one cited above, has recently appeared (West, 1965).…”

Section: Introductionmentioning

confidence: 99%

The crystal structure of ninhydrin

Medrud¹

1969

Acta Crystallogr Sect B

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The crystal structure of ninhydrin, C9H604, has been determined using filtered Cu K~ radiation and a Nonius integrating Weissenberg camera. The crystals are monoclinic, P21, with a= 11.24, b= 6-06, c = 5-77/~, b'= 99.1 °, and Z= 2. The intensities of 849 independent reflections were measured with a densitometer. The structure was solved using Patterson and Fourier methods and refined by the anisotropic full-matrix least-squares method to an R value of 0.062. The molecules are connected in layers parallel to (100) by two types of hydrogen bonds. Each molecule is linked along c by two hydroxylcarbonyl bonds and about a screw axis in the b direction by two hydroxyl-hydroxyl bonds. The oxygenoxygen distance is 2.80/~ for both types. One carbonyl oxygen is not involved in the hydrogen bonding scheme.

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“…Also, by Patterson methods, using the convolution molecule method (Hoppe, 1957a), the rotation function of Rossmann & Blow (1962) or other methods, the orientation of the molecule or a part of the molecule with known stereochemistry may be determined. For the subsequent solution of the translation problem, methods developed by Karle (1972), Tollin & Cochran (1964), Tollin (1966), Hoppe (1957b) and Kutschabsky & Ziemer (1973) have proved to be successful. But sometimes these methods yield several options for the values of the translational parameters and the determination of the correct position of the molecule requires additional calculations.…”

Section: Introductionmentioning

confidence: 99%

A computer program for the determination of the correct positions of misplaced molecules in crystal structures

Kutschabsky¹,

Kretschmer²

1984

J Appl Cryst

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A program is described to determine the position of a correctly oriented but misplaced molecule with known or at least partially known stereochemistry. The program is written in Fortran IV and based on the combination of three methods: 1. Residual analysis. 2. Analysis of the packing. 3. Calculation of a figure of merit derived from the fulfilment of strong phase relationships based on triplets. By this program a unique determination of the translational parameters of the molecule was possible in most cases even for complex problems.

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Patterson function interpretation for molecules containing planar groups

Cited by 44 publications

References 0 publications

The crystal and molecular structure of 5-chloro-2'-deoxyuridine

The crystal and molecular structure of 5-chloro-2'-deoxyuridine

The crystal structure of ninhydrin

A computer program for the determination of the correct positions of misplaced molecules in crystal structures

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