Geometric parameters from the title compound C14H12N2O4 are in the usual

Geometric parameters from the title compound C14H12N2O4 are in the usual ranges. Δρmaximum = 0.28 e ??3 Δρmin = ?0.21 e ??3 Data collection: (Stoe & Cie 2001 ?); cell refinement: (Sheldrick 2008 ?); system(s) used to refine structure: (Sheldrick 2008 ?); molecular graphics: (Spek 2003 ?); software used to prepare material for Rabbit Polyclonal to CLCN7. publication: = 272.26Mo = 7.6467 (11) ?θ = 3.8-25.6o= 9.9272 (8) ?μ = 0.11 mm?1= 16.5032 (14) ?= 173 (2) K= 1252.8 (2) ?3Block light yellow= 40.37 × 0.33 × 0.21 mm> 2σ(= 173(2) Kθmin = 3.6oω scans= ?7→9Absorption correction: none= ?12→128342 measured reflections= ?20→181368 independent reflections View it in a separate window Refinement Refinement on = 1/[σ2(= (= 1.05Δρmaximum = 0.28 e ??31368 reflectionsΔρmin = ?0.21 e ??3187 parametersExtinction correction: SHELXL97 (Sheldrick 2008 Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4Primary atom site location: structure-invariant Nilotinib Nilotinib direct methodsExtinction coefficient: 0.052 (7)Secondary atom site location: difference Fourier map View it in a separate window Special details Geometry. All e.s.d.’s (except the Nilotinib e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.’s are taken into account separately in the estimation of e.s.d.’s in distances perspectives and torsion perspectives; correlations between e.s.d.’s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.’s is used for estimating e.s.d.’s involving l.s. planes.Refinement. Refinement of and goodness of fit are based on are based on set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of 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*/UeqC10.7040 (3)0.4189 (2)0.58905 (15)0.0271 (5)N10.6935 (3)0.46807 (19)0.51339 (14)0.0287 (5)H10.618 (5)0.449 (3)0.4799 (19)0.040 (9)*N20.7600 (3)0.14453 (18)0.64422 (13)0.0299 (5)O10.8235 (3)0.44489 (17)0.63779 (11)0.0370 (5)O20.8450 (3)0.16188 (18)0.58190 (13)0.0410 (5)O30.8114 (3)0.07915 (18)0.70333 (13)0.0419 (5)O40.5752 (2)0.62521 (16)0.39737 (11)0.0305 (5)C110.5537 (3)0.3307 (2)0.61508 (14)0.0263 (5)C120.5833 (3)0.2030 (2)0.64870 (16)0.0264 (5)C130.4498 (4)0.1261 (2)0.68256 (15)0.0307 (6)H130.47440.04040.70550.037*C140.2795 (4)0.1764 (2)0.68236 (17)0.0338 (6)H140.18690.12480.70490.041*C150.2456 (4)0.3028 (3)0.64891 (17)0.0360 (6)H150.12940.33680.64830.043*C160.3821 (4)0.3800 (2)0.61615 (17)0.0324 (6)H160.35790.46670.59450.039*C210.8150 (3)0.5560 (2)0.47494 (14)0.0260 (5)C220.7505 (3)0.6385 (2)0.41263 (15)0.0267 (5)C230.8635 (4)0.7254 (2)0.37131 (16)0.0293 (6)H230.81990.78250.32970.035*C241.0410 (4)0.7277 (2)0.39163 (16)0.0314 (6)H241.11770.78720.36380.038*C251.1068 (4)0.6440 (2)0.45211 (17)0.0323 (6)H251.22800.64520.46490.039*C260.9933 (4)0.5579 (2)0.49399 (15)0.0299 (5)H261.03740.50070.53540.036*C270.5074 (4)0.6982 (2)0.32917 (16)0.0323 (6)H27A0.52110.79510.33850.048*H27B0.38310.67690.32220.048*H27C0.57170.67240.28020.048* View it in a separate window Atomic displacement parameters (?2) U11U22U33U12U13U23C10.0227 (13)0.0256 (10)0.0331 (13)0.0022 (9)?0.0009 (10)?0.0013 (9)N10.0195 (11)0.0312 (10)0.0354 (12)?0.0040 (8)?0.0015 (10)0.0024 (8)N20.0261 (12)0.0246 (9)0.0390 (12)0.0014 (9)?0.0020 (9)?0.0034 Nilotinib (8)O10.0324 (11)0.0415 (9)0.0372 (10)?0.0095 (9)?0.0085 (8)0.0057 (8)O20.0308 (11)0.0429 (9)0.0491 (11)0.0067 (8)0.0110 (9)0.0029 (9)O30.0413 (12)0.0373 (8)0.0470 (12)0.0104 (9)?0.0093 (9)0.0037 (8)O40.0209 (9)0.0330 (8)0.0374 (10)?0.0019 (7)?0.0012 (8)0.0062 (7)C110.0217 (12)0.0282 (11)0.0289 (12)0.0003 (10)?0.0005 (11)0.0009.

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