In the title compound, C26H24O5, the pyran ring has a flattened-boat

In the title compound, C26H24O5, the pyran ring has a flattened-boat con-formation, with the 1,4-related ether O and methine C atoms lying 0. is the formation of zigzag supra-molecular chains mediated by aryl-CH?O(meth-oxy) inter-actions; chains are connected into a three-dimensional architecture by methyl-ene- and methyl-CH? inter-actions. The prevalence of CH?O and CH? inter-actions is confirmed by an analysis of the Hirshfeld surface. A comparison with related structures suggests that Calpain Inhibitor II, ALLM supplier the mol-ecular conformation of the title compound is relatively Calpain Inhibitor II, ALLM supplier robust with respect to varying substitution patterns at the methine C atom of the pyran ring. axis are formed through the agency of relatively strong aryl-C16H16?O(meth-oxy) inter-actions (Table?1 ?). Being generated by glide symmetry, the topology of the chain is zigzag (Fig.?2 ? axis sustained by CH?O inter-actions shown as orange dashed lines and ((Wolff (Spackman and H4atoms as donors, and the C8/C9/C14CC17 and C18CC23 rings as -acceptors, are also evident from Fig.?4 ?, through the appearance of respective blue and light-red regions near these atoms. The network of these CH? inter-actions are also recognized through the pale-orange spots present on the Hirshfeld surfaces mapped over atoms (Table?2 ?). Figure 7 Two-dimensional fingerprint plots calculated for (I): (marginally less folded Calpain Inhibitor II, ALLM supplier than in (I) where the angle was 10.78?(7). The angle between the least-squares planes through the pyran and benzene rings is 89.71?(6). Despite having a bulky 2-hy-droxy-6-oxo-cyclo-hex-1-enyl residue at the methine C7 atom, rather than an aryl ring, the conformation in (III) (Akkurt = 416.45Mo = 9.2164 (5) ? = 3.5C29.3= 20.3760 (9) ? = 0.09 mm?1= 21.8731 (9) ?= 100 K= 4107.6 (3) ?3Prism, colourless= 80.25 0.20 0.20 mm> 2(= ?911Absorption correction: multi-scan (= ?2624= ?282523597 measured reflections View it in a separate window Refinement Refinement on = 1/[2(= (= 1.04(/)max < 0.0014664 reflectionsmax = 0.34 e ??3283 parametersmin = ?0.22 e ??3 View it in a separate window Special details Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. View it in a separate window Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (?2) xyzUiso*/UeqO10.13499 (11)0.29394 (5)0.08369 (4)0.0202 (2)O20.21599 (12)0.47795 (5)?0.04262 (5)0.0249 (2)O200.43308 (11)0.62718 (5)0.14235 (4)0.0215 (2)O210.24076 (11)0.61119 (5)0.23202 (4)0.0204 (2)O220.09183 (11)0.49986 (5)0.24461 (4)0.0202 (2)C10.10078 (15)0.33649 (7)0.03771 (6)0.0181 (3)C2?0.03608 (16)0.31688 (7)0.00588 (7)0.0223 (3)H2A?0.10580.29930.03620.027*H2B?0.01460.2817?0.02400.027*C3?0.10412 (16)0.37501 (7)?0.02719 (7)0.0236 (3)H3A?0.18260.3593?0.05440.028*H3B?0.14730.40540.00310.028*C40.00918 (17)0.41132 (8)?0.06483 (6)0.0249 (3)H4A0.03960.3831?0.09940.030*H4B?0.03540.4514?0.08220.030*C50.14184 (16)0.43053 (7)?0.02839 (6)0.0188 (3)C60.18328 (15)0.38862 (6)0.02343 (6)0.0172 (3)C70.31954 (15)0.40554 (6)0.05870 (6)0.0159 (3)H70.39680.41860.02900.019*C80.37084 (15)0.34558 (6)0.09372 (6)0.0163 (3)C90.51546 (15)0.34033 (6)0.11767 (6)0.0179 (3)C100.62592 (16)0.38608 (7)0.10377 (6)0.0215 (3)H100.60520.42170.07720.026*C110.76293 (17)0.37994 (8)0.12805 (7)0.0261 (3)H110.83560.41110.11790.031*C120.79633 (17)0.32772 (8)0.16789 (7)0.0280 (3)H120.89140.32360.18420.034*C130.69162 (18)0.28293 (7)0.18297 (7)0.0267 (3)H130.71420.24830.21040.032*C140.55010 (16)0.28747 (7)0.15820 (6)0.0207 (3)C150.44087 (16)0.24150 (7)0.17401 (7)0.0225 (3)H150.46180.20790.20280.027*C160.30631 (16)0.24481 (7)0.14842 (6)0.0196 (3)H160.23490.21270.15780.024*C170.27480 (15)0.29668 (7)0.10782 (6)0.0175 (3)C180.29511 (14)0.46231 (6)0.10361 (6)0.0153 (3)C190.37542 (15)0.51971 (6)0.09866 (6)0.0168 (3)H190.44170.52530.06580.020*C200.35832 (15)0.56922 (6)0.14226 (6)0.0168 (3)C20’0.52664 (17)0.63990 (7)0.09194 (7)0.0244 (3)H20A0.60110.60560.08970.037*H20B0.57320.68270.09740.037*H20C0.47000.64010.05400.037*C210.26077 (15)0.56129 (6)0.19031 (6)0.0166 (3)C21’0.30768 Calpain Inhibitor II, ALLM supplier (18)0.59803 (7)0.29015 (6)0.0255 (3)H21A0.26860.55710.30700.038*H21B0.28720.63420.31830.038*H21C0.41280.59380.28470.038*C220.18044 (15)0.50332 (6)0.19494 (6)0.0162 (3)C22’0.01074 (17)0.44121 (7)0.25262 (7)0.0225 (3)H22A?0.05890.43660.21900.034*H22B?0.04160.44310.29160.034*H22C0.07680.40350.25280.034*C230.19668 (15)0.45412 (6)0.15136 (6)0.0165 (3)H230.14080.41510.15420.020* View it in a separate window Atomic displacement parameters (?2) U11U22U33U12U13U23O10.0199 (5)0.0172 Calpain Inhibitor II, ALLM supplier (5)0.0234 (5)?0.0026 (4)?0.0031 (4)0.0040 (4)O20.0296 (6)0.0215 (5)0.0237 (5)?0.0001 (4)0.0005 (4)0.0052 (4)O200.0258 (6)0.0131 (4)0.0255 (5)?0.0026 (4)0.0055 (4)?0.0010 (4)O210.0282 (6)0.0143 (5)0.0187 (5)0.0031 (4)0.0013 (4)?0.0022 (4)O220.0232 (5)0.0180 (5)0.0196 (5)?0.0009 (4)0.0058 (4)?0.0012 (4)C10.0210 (7)0.0167 (6)0.0167 (6)0.0021 (5)?0.0013 (5)?0.0011 (5)C20.0225 (7)0.0202 (7)0.0242 (7)?0.0009 (6)?0.0043 (6)?0.0004 (5)C30.0222 (7)0.0250 (7)0.0237 (7)0.0020 (6)?0.0055 (6)0.0003 (6)C40.0287 (8)0.0276 (7)0.0183 (7)0.0026 (6)?0.0047 (6)0.0022 (6)C50.0223 (7)0.0190 (6)0.0151 (6)0.0042 (5)0.0019 (5)?0.0009 (5)C60.0205 (7)0.0168 (6)0.0142 (6)0.0023 (5)0.0006 (5)?0.0013 (5)C70.0183 (7)0.0141 (6)0.0153 (6)?0.0003 (5)0.0004 (5)0.0005 (5)C80.0202 (7)0.0147 (6)0.0140 (6)0.0015 (5)0.0010 (5)?0.0016 (5)C90.0206 (7)0.0157 (6)0.0173 (6)0.0015 (5)0.0001 (5)?0.0032 (5)C100.0224 (7)0.0203 (7)0.0219 (7)0.0005 (6)0.0015 (6)0.0008 (5)C110.0244 (8)0.0258 (7)0.0282 (7)?0.0028 (6)?0.0001 (6)?0.0013 (6)C120.0233 (8)0.0271 (8)0.0335 (8)0.0015 (6)?0.0082 (7)?0.0032 (6)C130.0316 (8)0.0188 (7)0.0295 (8)0.0028 (6)?0.0068 (7)?0.0012 (6)C140.0249 (7)0.0158 (6)0.0214 (6)0.0016 (5)?0.0035 (6)?0.0026 (5)C150.0279 (8)0.0167 (6)0.0229 (7)0.0027 (6)?0.0017 (6)0.0029 (5)C160.0242 (7)0.0147 (6)0.0199 (6)?0.0021 (5)0.0008 (6)0.0001 (5)C170.0193 (7)0.0161 (6)0.0170 (6)0.0013 (5)?0.0012 (5)?0.0019 (5)C180.0174 (6)0.0143 (6)0.0142 (6)0.0023 (5)?0.0035 (5)0.0007 (5)C190.0183 (7)0.0161 (6)0.0159 (6)0.0012 (5)0.0007 (5)0.0024 (5)C200.0182 (7)0.0120 (6)0.0202 (6)0.0001 (5)?0.0018 (5)0.0027 (5)C20’0.0243 (8)0.0181 (7)0.0308 (8)?0.0026 (6)0.0075 (6)0.0012 (6)C210.0200 (7)0.0135 (6)0.0163 (6)0.0031 (5)?0.0021 (5)?0.0008 (5)C21’0.0353 (9)0.0205 (7)0.0206 (7)0.0008 (6)?0.0035 (6)?0.0049 (6)C220.0160 Rabbit polyclonal to Smad2.The protein encoded by this gene belongs to the SMAD, a family of proteins similar to the gene products of the Drosophila gene ‘mothers against decapentaplegic’ (Mad) and the C.elegans gene Sma. (6)0.0175 (6)0.0151 (6)0.0026 (5)?0.0006 (5)0.0028 (5)C22’0.0231 (7)0.0207 (7)0.0238 (7)?0.0019 (6)0.0068 (6)0.0018 (6)C230.0172.