Redetermination of the crystal structure of uracil

Stewart, Robert F.; Jensen, L. H.

doi:10.1107/s0365110x67004360

Cited by 293 publications

(194 citation statements)

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“…From this fact and the lengths of the exocyclic C-O bond, it can be concluded that the ketonic form is the preferred tautomer in the crystals, in accordance with the results of an IR study (O'Sullivan & Sadler, 1957). The inner angle at N in CSA is larger than that in ISA, this probably being due to the difference in the number of C--O groups attached to N. Such a difference in the angles has also been observed in some six-membered heterocycles [lumazine hydrate (Norrestam, Stensland & S6derberg, 1972), and uracil (Stewart & Jensen, 1967)]. This is also the case for the inner angles at O in CSA and ISA.…”

Section: Molecular Structuressupporting

confidence: 74%

The crystal and molecular structures of 2H-1,3-benzoxazine-2,4(3H)-dione (CSA) and 2H-3,1-benzoxazine-2,4(1H)-dione (ISA)

Kashino¹,

Nakashima²,

Haisa³

1978

Acta Crystallogr Sect B

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Section: Molecular Structuressupporting

confidence: 74%

The crystal and molecular structures of 2H-1,3-benzoxazine-2,4(3H)-dione (CSA) and 2H-3,1-benzoxazine-2,4(1H)-dione (ISA)

Kashino¹,

Nakashima²,

Haisa³

1978

Acta Crystallogr Sect B

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“…The formation of one specific crystal phase in the uracil compounds stabilized through hydrogen bonds and stacking interactions is a well-known result. 57,58 However, the inclusion of the metal ion, i.e. Na + , in a stable structure is a novel and challenging result.…”

Section: Figurementioning

confidence: 99%

Three-Dimensional Uracil Network with Sodium as a Linker

et al. 2016

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Here we show that uracil and sodium form a three-dimensional metal-mediated nucleic acid network; it is grown in atomic/molecular layer-by-layer manner using the atomic/molecular layer deposition (ALD/MLD) thin-film technique. The long-range ordered Na-uracil crystalline structure is evidenced as sharp Bragg reflections. Based on density functional theory (DFT) calculations, a tetrameric-like crystal structure is proposed. Na-uracil thin films are fluorescent with a lifetime three orders of magnitude higher than commonly seen for nucleic acid molecules. Our method provides a new approach to designing 3D nucleic acid-metal nanostructures.

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“…l.ti, #,j, Oij, V E,, Stewart & Jensen (1967) Kvick & Popelier (1992); (e) Jeffrey, Ruble, McMullan & Pople (1987); (f) Coppens (1967); (g) Jeffrey, Ruble, McMullan, DeFrees, Binkley & Pople (1980); (h) Savariault & Lehmann (1980); (i) Swaminathan, Craven & McMullan (1984); (j) Boese, Maulitz & Stellberg (1994); (k) Nijveldt & Vos (1988); (/) Kampermann, Ruble & Craven (1994).…”

Section: Compute Molecular Propertiesmentioning

confidence: 99%

Molecular electric moments and electric field gradients from X-ray diffraction data: model studies

Spackman¹,

Byrom²

1996

Acta Crystallogr Sect B

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Model X-ray data sets, with and without the inclusion of experimental thermal motion parameters, have been computed via Fourier transformation of ab initio molecular electron densities for 12 different molecular crystals. These datasets were then analysed with three different multipole models of varying sophistication and, from the multipole functions, molecular dipole and second moments, as well as electric field gradients (EFG's), at each nuclear site were computed and compared with results obtained from the original ab initio wavefunctions. The results provide valuable insight into the reliability of these properties, extracted in the same way from experimental X-ray data. Not all molecular systems display identical trends, but a general pattern is discernible. Specifically, dipole moments are typically underestimated by a small but significant amount (~ 10-15%), the trace of the second moment tensor is well determined but overestimated by a few per cent and electric field gradients at protons are confirmed to be well within reach of a careful charge density analysis of X-ray diffraction data.

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Redetermination of the crystal structure of uracil

Cited by 293 publications

References 0 publications

The crystal and molecular structures of 2H-1,3-benzoxazine-2,4(3H)-dione (CSA) and 2H-3,1-benzoxazine-2,4(1H)-dione (ISA)

The crystal and molecular structures of 2H-1,3-benzoxazine-2,4(3H)-dione (CSA) and 2H-3,1-benzoxazine-2,4(1H)-dione (ISA)

Three-Dimensional Uracil Network with Sodium as a Linker

Molecular electric moments and electric field gradients from X-ray diffraction data: model studies

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