The title compound C12H18N8 2 ?·2H2O was synthesized from 3-amino-1-methyl-1 4

The title compound C12H18N8 2 ?·2H2O was synthesized from 3-amino-1-methyl-1 4 5 6 4 N-H unexpectedly? O-H and O?O hydrogen bonds right into a three-dimensional network. 2σ(= 1.08 1811 reflections 145 variables H atoms treated by a mixture of constrained and independent refinement Δρmax = 0.28 e ??3 Δρmin = ?0.21 e ??3 Data collection: (Rigaku WYE-354 2005 ?); cell refinement: (Sheldrick 2008 ?); plan(s) utilized to refine framework: (Sheldrick 2008 ?); molecular images: (Sheldrick 2008 ?); software program used to get ready materials for publication: O-H···N N-H···O and O-H···O hydrogen bonds right into a three-dimensional network. (Desk 1; Fig. 2). WYE-354 Experimental 3-Amino-1-methyl-1 WYE-354 4 5 6 4 1 434.4 6.2344 (12) ?Cell variables from 4309 reflections= 7.7725 (16) ?θ = 3.1-27.2°= 9.7071 (19) ?μ = 0.13 mm?1α = 99.56 (3)°= 295 Kβ = 92.49 (3)°Prism yellowγ = 92.84 (3)°0.22 × 0.16 × 0.12 mm= 462.64 (16) ?3 Notice in another screen Data collection Rigaku SCXmini diffractometer1479 reflections with > 2σ(= ?7→7CCD_Account_appropriate scans= ?9→94322 measured reflections= ?11→111811 independent reflections 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 JAB 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 on F2 are statistically about doubly huge as those predicated on F and R– elements predicated on ALL data will end up being even larger. Notice in another screen Fractional atomic coordinates and equal or isotropic isotropic displacement variables (?2) xconzUiso*/UeqC10.7436 (3)0.6228 (2)0.52005 (18)0.0324 (4)C20.8295 (3)0.6536 (2)0.65780 (17)0.0301 (4)C31.0187 (3)0.7441 (2)0.65097 (18)0.0308 (4)C40.7930 (3)0.6264 (3)0.80235 (18)0.0370 (5)H4A0.75920.50430.80650.044*H4B0.67900.69590.84260.044*C51.1457 (3)0.7872 (3)0.78510 (19)0.0388 (5)H5A1.15560.91190.81990.047*H5B1.28910.74460.77790.047*C71.2218 (3)0.8565 (3)0.4629 (2)0.0467 (5)H7A1.31420.91900.53830.070*H7B1.16740.93710.40680.070*H7C1.30160.77170.40620.070*N10.5569 (2)0.5305 (2)0.45680 (15)0.0353 (4)N21.0105 (3)0.6894 (2)0.87401 (16)0.0404 (4)H2A0.99120.75950.95560.049*H2B1.08030.59680.89320.049*N30.6426 (3)0.1158 (3)0.86872 (18)0.0456 (5)N40.8749 (3)0.6936 (2)0.43628 (16)0.0363 (4)N51.0436 (2)0.7685 (2)0.51941 (15)0.0340 (4)O10.1944 (3)0.3662 (2)0.86511 (17)0.0527 (4)O20.6074 (3)0.2635 (2)0.93400 (19)0.0651 (5)O30.8117 (3)0.0492 (3)0.89667 (19)0.0733 (6)O50.5152 (3)0.0407 (3)0.77657 (19)0.0761 (6)H1E0.167 (4)0.323 (3)0.769 (3)0.068 (8)*H1F0.323 (6)0.344 (4)0.886 (3)0.084 (10)* Notice in another screen Atomic displacement variables (?2) U11U22U33U12U13U23C10.0333 (9)0.0308 (9)0.0313 (9)0.0052 (8)?0.0060 (7)0.0007 (7)C20.0293 (9)0.0284 (9)0.0310 (9)0.0027 (7)?0.0034 (7)0.0012 (7)C30.0301 (9)0.0286 (9)0.0325 (9)0.0031 (7)?0.0016 (7)0.0024 (7)C40.0318 (9)0.0437 (11)0.0341 (10)?0.0039 (8)?0.0051 (8)0.0065 (8)C50.0311 (9)0.0456 (11)0.0379 (10)?0.0057 (8)?0.0047 (8)0.0061 (8)C70.0461 (12)0.0463 (12)0.0498 (12)0.0040 (10)0.0094 (10)0.0122 (9)N10.0359 (9)0.0330 (8)0.0347 (8)0.0038 (7)?0.0089 (6)0.0009 (6)N20.0365 (9)0.0528 (10)0.0302 (8)?0.0027 (8)?0.0063 (7)0.0052 (7)N30.0430 (10)0.0540 (11)0.0378 (9)?0.0108 (9)?0.0043 (8)0.0078 (8)N40.0403 (9)0.0373 (9)0.0301 (8)0.0048 (7)?0.0042 (7)0.0034 (6)N50.0353 (8)0.0332 (8)0.0336 (8)0.0042 (7)0.0007 (6)0.0051 (6)O10.0513 WYE-354 (10)0.0694 (11)0.0375 (8)0.0156 (8)0.0006 (7)0.0056 (7)O20.0619 (11)0.0573 (11)0.0706 (11)0.0123 (9)?0.0215 WYE-354 (8)?0.0018 (9)O30.0658 (11)0.0726 (12)0.0727 (12)0.0239 (10)?0.0173 (9)?0.0139 (9)O50.0587 (11)0.0946 (14)0.0639 (11)?0.0315 (10)?0.0129 WYE-354 (9)?0.0043 (10) Notice in another window Geometric variables (? °).

Leave a Reply

Your email address will not be published.