In the title compound C28H20N2O10·CHCl3 the phen-oxy bands are inclined to the central phenyl ring at dihedral angles of 84. dimethyl 2 2 5 ?). Experimental Crystal data C28H20N2O10·CHCl3 = 663.85 Triclinic = 9.9223 (13) ? = 11.4374 (15) ? = 13.9398 (19) ? α = 96.860 (2)° β = 94.578 (2)° γ = 105.326 (2)° = 1504.5 (3) ?3 = 2 Mo = 298 K 0.15 × 0.12 × 0.05 mm Data collection Bruker SMART RS-127445 CCD area-detector diffractometer 7568 measured reflections 5257 independent reflections 3557 reflections with > 2σ(= 1.08 5257 reflections 397 parameters H-atom parameters constrained Δρmax = 0.46 e ??3 Δρmin = ?0.49 e ??3 Data collection: (Bruker 2007 ?); cell refinement: (Bruker 2007 ?); data reduction: (Sheldrick 2008 ?); program(s) used to refine structure: (Sheldrick 2008 ?); molecular graphics: (Sheldrick 2008 ?); software used to prepare material for publication: 2001) photodynamic therapy agents (LukCentyanets 2009) and corrosion inhibitors (Zhang 2009 The title compound was prepared according to the method reported in the literature (del Rey = 2= 663.85= 9.9223 (13) ?Cell parameters from 1932 reflections= 11.4374 (15) ?θ = 2.7-23.6°= 13.9398 (19) ?μ = 0.37 mm?1α = 96.860 (2)°= 298 Kβ = 94.578 (2)°Block colourlessγ = 105.326 (2)°0.15 × 0.12 × 0.05 mm= 1504.5 (3) ?3 View it in a RS-127445 separate window Data collection Bruker SMART CCD area-detector diffractometer3557 reflections with > 2σ(= ?11→117568 measured reflections= ?7→135257 3rd party reflections= ?16→16 Notice in another window Refinement Refinement on = 1.08= 1/[σ2(= (and goodness of in shape derive from derive from place to zero for harmful F2. The threshold appearance of F2 > σ(F2) can be used only for determining R-elements(gt) etc. and isn’t relevant to the decision of reflections for refinement. R-elements predicated Rabbit Polyclonal to GNG5. on F2 are statistically about RS-127445 doubly huge as those predicated on F and R– elements predicated on ALL data will end up being even larger. Notice in another home window Fractional atomic coordinates and equal or isotropic isotropic displacement variables (?2) xconzUiso*/UeqCl10.33835 (13)0.52563 (10)0.60702 (9)0.0890 (4)Cl20.27318 (15)0.33393 (13)0.44608 (10)0.1086 (5)Cl30.25891 (16)0.27612 (12)0.63996 (12)0.1147 (5)O10.0551 (2)0.25073 (18)0.19677 (15)0.0442 (5)O20.2198 (2)0.12734 (18)0.26465 (14)0.0449 (5)O30.3694 (3)?0.2971 (3)0.4139 (3)0.0968 (11)O40.1564 (2)?0.2758 (2)0.37967 (19)0.0617 (6)O50.7479 (3)0.2270 (2)0.3509 (2)0.0726 (7)O60.7752 (2)0.0552 (2)0.39934 (19)0.0641 (7)O70.2002 (2)0.7618 (2)0.09592 (19)0.0631 (7)O80.3489 (2)0.6556 (2)0.1366 (2)0.0668 (7)O9?0.3096 (2)0.5709 (2)0.0965 (2)0.0718 (8)O10?0.3797 (2)0.3866 (2)0.14128 (19)0.0609 (7)N10.0918 (4)0.1109 (3)?0.2174 (2)0.0726 (9)N20.3628 (4)?0.0670 (3)?0.1112 (2)0.0697 (9)C10.0951 (4)?0.3963 (3)0.4050 (3)0.0742 (11)H1A?0.0057?0.41470.39560.111*H1B0.1255?0.39750.47190.111*H1C0.1247?0.45640.36430.111*C20.2951 (4)?0.2372 (3)0.3889 (2)0.0520 (8)C30.9268 (4)0.1075 (4)0.4124 (3)0.0765 (12)H3A0.97120.04930.43530.115*H3B0.95120.18070.45910.115*H3C0.95840.12690.35140.115*C40.6988 (3)0.1245 (3)0.3676 (2)0.0480 (8)C50.5452 (3)0.0611 (3)0.3552 (2)0.0423 (7)C60.4918 (3)?0.0554 (3)0.3781 (2)0.0427 (7)H60.5526?0.09710.40260.051*C70.3471 (3)?0.1105 (3)0.3645 (2)0.0406 (7)C80.2562 (3)?0.0503 (3)0.3263 (2)0.0414 (7)H80.1597?0.08680.31630.050*C90.3125 (3)0.0655 (3)0.3032 (2)0.0405 (7)C100.4542 (3)0.1227 (3)0.3169 (2)0.0440 (7)H100.48890.20090.30090.053*C110.1995 (3)0.1196 (2)0.1661 (2)0.0344 (6)C120.2607 (3)0.0520 (2)0.1030 (2)0.0383 (7)H120.31800.00720.12720.046*C130.2363 (3)0.0511 (2)0.0030 (2)0.0370 (7)C140.1470 (3)0.1163 (2)?0.0330 (2)0.0388 (7)C150.0845 (3)0.1825 (2)0.0309 (2)0.0390 (7)H150.02350.22430.00690.047*C160.1129 (3)0.1864 (2)0.1303 (2)0.0334 (6)C170.3050 (3)?0.0161 (3)?0.0612 (2)0.0461 (8)C180.1171 (3)0.1129 (3)?0.1363 (3)0.0475 RS-127445 (8)C19?0.5227 (3)0.3945 (4)0.1327 (4)0.0805 (13)H19A?0.58410.32030.14740.121*H19B?0.54970.40570.06750.121*H19C?0.52960.46270.17740.121*C20?0.2831 (3)0.4828 (3)0.1232 (2)0.0460 (8)C210.4657 (4)0.7573 (3)0.1234 (3)0.0764 (12)H21A0.55250.73680.13640.115*H21B0.46590.82860.16740.115*H21C0.45600.77380.05760.115*C220.2215 (3)0.6710 (3)0.1206 (2)0.0444 (7)C230.1085 (3)0.5622 (3)0.1353 (2)0.0383 (7)C240.1361 (3)0.4546.