Conforma: a program for determining ring conformations and puckering coordinates

Iulek, J.; Zukerman-Schpector, Júlio

doi:10.1590/s0100-40421997000400015

Cited by 26 publications

(17 citation statements)

References 4 publications

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“…For a related structure, see: Vega-Teijido et al (2007). For conformational analysis, see: Cremer & Pople (1975); Iulek & Zukerman-Schpector (1997).…”

Section: Related Literaturementioning

confidence: 99%

1-Benzoyl-5-phenyl-2-(propan-2-yl)-1,2,3,4-tetrahydropyrimidin-4-one

et al. 2009

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The tetrahydropyrimidinone ring in the title compound, C20H20N2O2, is in a half-boat conformation with the N—C—N C atom 0.580 (2) Å out of the plane defined by the remaining five atoms. In the crystal structure, molecules are connected into centrosymmetric dimers via N—H⋯O interactions. The dimeric aggregates are linked into supramolecular chains along the a axis via C—H⋯π interactions.

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“…For a related structure, see: Vega-Teijido et al (2007). For conformational analysis, see: Cremer & Pople (1975); Iulek & Zukerman-Schpector (1997).…”

Section: Related Literaturementioning

confidence: 99%

1-Benzoyl-5-phenyl-2-(propan-2-yl)-1,2,3,4-tetrahydropyrimidin-4-one

et al. 2009

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“…H atoms were placed on stereochemical grounds and refined with fixed geometry, each riding on a carrier atom, with an isotropic displacement parameter amounting to 1.2 times (1.5 for methyl H's) the value of the equivalent isotropic displacement parameter of the carrier atom they are attached. PARST95 [13], PLATON [14], WinGX [15], ORTEP3 for Windows [16], CONFORMA [17] and …”

Section: Crystal Structure Determinationmentioning

confidence: 99%

“…Analysis of Cremer and Pople's [17,26] puckering parameters for the pyrimidinone ring, given in Table 4, show that in (1) the ring is in a distorted boat, towards a half boat, conformation, in (2) is in a very distorted boat conformation, in (3 1 ) in a distorted boat towards a twisted boat conformation, in (3 2 ) in a very distorted boat towards a twisted boat conformation, and in CSD ref code OKOXIV [9] it is in a boat, distorted towards a half boat, conformation.…”

Section: Crystal Structuresmentioning

confidence: 99%

Crystal and molecular structures of 4-substituted 3,4-dihydropyrimidin-2(1H)-ones studied by X-ray and AM1 and B3LYP calculations

Vega-Teijido¹,

Zukerman-Schpector²,

Nunes³

et al. 2007

Zeitschrift Für Kristallographie - Crystalline Materials

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Calcium channel modulators / Dihydropyrimidinones / Single crystal structure analysis / X-ray diffraction / Semiempirical AM1 / First principle calculations Abstract. A 3 , Z ¼ 8, R 1 ¼ 0.0714. The conformational features of three 4-substituted-3-4-dihydropyrimidin-2(1H)-ones were investigated by computational and single crystal X-ray crystallographic studies. The geometries were optimized using semiempirical (AM1) and first principle calculations (B3LYP/6-31G ** ) methods, the rotational barriers for important functional groups were studied. In all structures the pyrimidinone rings are in a more or less distorted boat conformation. The phenyl and the furane rings are almost perpendicular to the best least-squares plane through the dihydropyrimidinone ring.

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“…H atoms were placed in calculated positions, except those of the hydroxyl moieties, with fixed C-H distances (0.93 Å for Csp 2 and 0.96Å for Csp 3 ) each riding on a carrier atom, with an isotropic displacement parameter amounting to 1.5 (for methyl H atoms) or 1.2 (for the other H atoms) times the value of the equivalent isotropic displacement parameter of the atom they are attached. Programs used: cell determination and data collection: CAD4-Enraf-Nonius 6 ; data reduction: Fair 7 ; structure determination: SHELXS-86 8 ; refinement: SHELXL-97 9 ; graphic presentation ZORTEP 10 ; calculus of the Cremer and Pople's 11 puckering parameters: CONFORMA 12 . …”

Section: X-ray Structure Determination Ofmentioning

confidence: 99%

A novel dihydroxy nor-guaiane sesquiterpene: synthesis and crystal structure analysis

Zukerman-Schpector

Caracelli

Carvalho

et al. 2001

J. Braz. Chem. Soc.

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A epoxidação (H 2 O 2 , NaOH) de uma cicloeptenona-acetonilada forneceu um sesquiterpeno norguaiano bis-hidroxilado, através de uma seqüência inesperada de reações. Análise espectroscópica deste produto permitiu propor uma estrutura incluindo os grupos substituintes, porém a determinação tridimensional completa foi realizada por uma análise de difração de raio-X.The epoxidation (H 2 O 2 , NaOH) of an acetonyl-cycloheptenone derived from (R)-(-)-carvone gives a dihydroxy-nor-guaiane sesquiterpene by way of an interesting sequence of reactions promoted by the basic reaction conditions. Although the major product could be identified spectroscopically with respect to functional groups, its complete three dimensional structure was determined by X-ray mono-crystal diffraction studies.

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Conforma: a program for determining ring conformations and puckering coordinates

Cited by 26 publications

References 4 publications

1-Benzoyl-5-phenyl-2-(propan-2-yl)-1,2,3,4-tetrahydropyrimidin-4-one

1-Benzoyl-5-phenyl-2-(propan-2-yl)-1,2,3,4-tetrahydropyrimidin-4-one

Crystal and molecular structures of 4-substituted 3,4-dihydropyrimidin-2(1H)-ones studied by X-ray and AM1 and B3LYP calculations

A novel dihydroxy nor-guaiane sesquiterpene: synthesis and crystal structure analysis

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