Posts Tagged: Ticagrelor

In the title compound C32H27N3O the fused tetra-cycilc ring system is

In the title compound C32H27N3O the fused tetra-cycilc ring system is actually planar [r. Absorption modification: multi-scan (> 2σ(= 0.95 6239 reflections 329 parameters H-atom parameters constrained Δρmax = 0.27 e ??3 Δρmin = ?0.23 e ??3 Data collection: (Bruker 2007 ?); cell refinement: (Bruker 2007 ?); data decrease: (Sheldrick 2008 ?); system(s) utilized to refine framework: (Sheldrick 2008 ?); molecular images: (Farrugia 1997 ?); software program used to get ready materials for publication: and (Spek 2009 ?). ? Desk 1 Hydrogen-bond geometry (? °) Supplementary Materials Crystal framework: consists of datablocks global I. DOI: 10.1107/S1600536811006209/lh5193sup1.cif Just click here to see.(25K cif) Framework elements: contains datablocks I. DOI: 10.1107/S1600536811006209/lh5193Isup2.hkl Just click here to see.(305K hkl) Extra supplementary components: crystallographic information; 3D look at; checkCIF record Acknowledgments KNV thanks a lot the CSIR New Delhi for monetary assistance by means of a Older Study Fellowship. DV acknowledges the Division of Technology and Technology (DST) for offering data-collection facilities beneath the TBI system and also thanks the DST for financial support under the UGC-SAP and DST-FIST programs. supplementary crystallographic information Comment Dibenzo-naphthyridine analogs have been reported to be good Phosphoinositide-Dependent Kinase (PDK-1) inhibitors. Gopalsamy (2007) and Kim (2009) have described the synthesis and framework activity relationship evaluation of a book group of benzo[c][2 7 as powerful PDK-1 inhibitors. Lately several X-ray crystal constructions of PDK-1 and dibenzo[2 7 naphthyridine analog complexes have Ticagrelor already been reported (Gopalsamy 2000 Once we are focussing on heterocyclic naphthyridine derivatives with potential natural properties the crystal framework of the name compound was established. The molecular framework of the name compound is demonstrated in Fig. 1. The relationship lengths and perspectives are in the standard runs (Allen 2010; Peng 2009). An intramolecular N-H···π(arene) discussion and a weakened intramolecular C-H···N hydrogen relationship may impact the molecular conformation. In the crystal weakened intermolecular C-H···N hydrogen bonds hyperlink the substances into centrosymmetric dimers developing Ticagrelor R22(14) motifs (Bernstein = 469.57= 8.3816 (6) ?θ = 1.8-28.5°= 23.1651 (13) ?μ = 0.08 mm?1= 12.8548 (7) ?= 293 Kβ = 91.171 (3)°Stop yellow= 2495.4 (3) ?30.29 × 0.24 × 0.23 mm= 4 Notice in another window Data collection Bruker Wise APEXII area-detector diffractometer6239 independent reflectionsRadiation resource: fine-focus covered pipe3904 reflections with > 2σ(= ?11→11= ?29→3024206 measured reflections= ?17→16 Notice in another window Refinement Refinement on = 0.95= 1/[σ2(= (Fo2 + 2Fc2)/36239 reflections(Δ/σ)max Ticagrelor FLNA = 0.001329 parametersΔρmax = 0.27 e ??30 restraintsΔρmin = ?0.23 e ??3 Notice in another window Special information Geometry. All esds (except the esd in the dihedral position between two l.s. planes) are estimated using the entire covariance matrix. The cell esds are considered individually Ticagrelor in the estimation of esds in distances torsion and angles angles; correlations between esds in cell guidelines are only utilized if they are described by crystal symmetry. An approximate (isotropic) treatment of cell esds can be used for estimating esds concerning l.s. planes.Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of match S derive from F2 regular R-factors R derive from F with F arranged to zero Ticagrelor for adverse F2. The threshold manifestation of F2 > 2sigma(F2) can be used only for calculating R-factors(gt) etc. and is not relevant to the choice of Ticagrelor reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F and R- factors based on ALL data will be even larger. View it in a separate window Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (?2) xyzUiso*/UeqC110.27001 (18)0.47982.