The title compound, C10H12N2O3, adopts a configuration with regards to the

The title compound, C10H12N2O3, adopts a configuration with regards to the C=N bond. refinement: (Bruker, 2002 ?); data decrease: (Sheldrick, 2008 ?); plan(s) utilized to refine framework: (Sheldrick, 2008 ?); molecular images: (Sheldrick, 2008 ?); software program used to get ready materials for publication: settings with regards to the CTN connection. The N1/N2/O2/O3/C9/C10 airplane from the hydrazine carboxylic acidity methyl ester group is normally slightly twisted from the attached band, to which it subtends a dihedral angle of 8.29?(7). Connection 75695-93-1 IC50 sides and measures trust those observed for methyl = 208.22= 11.2532 (18) ? = 2.4C25.0o= 10.4310 (17) ? = 0.10 mm?1= 17.226 (3) ?= 273 (2) K= 2022.1 (6) ?3Block, colourless= 80.31 0.27 0.25 mm Notice in another window Data collection Bruker Wise CCD area-detector diffractometer1794 independent reflectionsRadiation source: fine-focus covered tube1626 reflections with > 2(= 273(2) Kmax = 25.1o and scansmin = 2.4oAbsorption correction: multi-scan(SADABS; Bruker, 2002)= ?1310= ?121212287 measured reflections= ?2020 Notice in another screen Refinement FJX1 Refinement on = 1/[2(= (= 1.09max = 0.17 e ??31794 reflectionsmin = ?0.15 e ??3140 parametersExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc23/sin(2)]-1/4Primary atom site location: structure-invariant immediate methodsExtinction coefficient: 0.0032 (8)Extra atom site area: difference Fourier map Notice in another window Special information Geometry. All e.s.d.’s (except the e.s.d. in the dihedral position between two l.s. planes) are estimated using the entire covariance matrix. The cell e.s.d.’s are considered in the estimation of e independently.s.d.’s in ranges, torsion and angles angles; correlations between e.s.d.’s in cell variables are only utilized if they are described by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.’s can be used for estimating e.s.d.’s involving l.s. planes.Refinement. Refinement of and goodness of in shape derive from derive from established to zero for detrimental F2. The threshold appearance of F2 > (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 about doubly huge as those predicated on F statistically, 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*/UeqC10.54458 (12)0.13035 (13)0.82724 (8)0.0330 (3)H30.49760.18060.85960.040*C70.47041 (11)?0.06505 (12)0.89717 (7)0.0287 (3)C50.61590 (11)?0.07467 (13)0.78629 (8)0.0329 (3)H50.6177?0.16340.79130.039*C90.22859 (11)0.01890 (13)1.01445 (7)0.0332 (3)C30.68423 (11)0.11609 (13)0.72183 (7)0.0294 (3)C20.61307 (12)0.18868 (13)0.77120 (8)0.0339 (3)H20.61180.27750.76630.041*C60.54416 (11)?0.00311 (12)0.83650 (7)0.0283 (3)C40.68424 (12)?0.01681 (13)0.72942 (7)0.0328 (3)H40.7302?0.06670.69630.039*C80.50358 (13)?0.19457 (13)0.92764 (8)0.0366 (3)H8A0.5024?0.19320.98340.055*H8B0.5819?0.21660.91000.055*H8C0.4477?0.25710.90910.055*N20.30927 (11)?0.05735 (10)0.97785 (7)0.0348 (3)H2A0.3164?0.13720.98950.042*N10.37946 (9)?0.00106 (10)0.92106 (6)0.0299 (3)O10.74919 (9)0.18049 (9)0.66825 (5)0.0381 (3)H10.78280.12910.63970.057*O30.16440 (10)?0.05274 (10)1.06350 (6)0.0471 (3)O20.21727 (9)0.13304 (9)1.00534 (6)0.0433 (3)C100.07785 (16)0.01597 (17)1.10905 (10)0.0540 (5)H10A0.11080.09651.12530.081*H10B0.0571?0.03391.15390.081*H10C0.00810.03101.07830.081* 75695-93-1 IC50 Notice in another screen Atomic displacement variables (?2) U11U22U33U12U13U23C10.0343 (7)0.0289 (7)0.0359 (7)0.0019 (6)0.0053 (6)?0.0057 (5)C70.0261 (6)0.0289 (7)0.0309 (7)?0.0016 (5)?0.0063 75695-93-1 IC50 (5)?0.0016 (5)C50.0315 (7)0.0245 (7)0.0426 (8)0.0020 (5)?0.0003 (6)?0.0014 (5)C90.0302 (7)0.0359 75695-93-1 IC50 (8)0.0334 (7)?0.0036 (6)?0.0026 (5)?0.0005 (6)C30.0268 (6)0.0316 (7)0.0298 (6)?0.0015 (5)?0.0012 (5)?0.0024 (5)C20.0390 (8)0.0238 (6)0.0390 (7)0.0006 (5)0.0041 (6)?0.0025 (5)C60.0249 (6)0.0286 (7)0.0315 (7)?0.0005 (5)?0.0036 (5)?0.0013 (5)C40.0309 (7)0.0300 (7)0.0374 (7)0.0043 (6)0.0039 (5)?0.0051 (5)C80.0345 (7)0.0321 (7)0.0432 (8)?0.0003 (6)0.0006 (6)0.0048 (6)N20.0366 (7)0.0293 (6)0.0383 (6)?0.0002 (5)0.0056 (5)0.0042 (5)N10.0290 (6)0.0319 (6)0.0289 (6)?0.0010 (5)0.0005 (4)0.0029 (4)O10.0434 (6)0.0314 (5)0.0396 (5)0.0003 (4)0.0132 (4)?0.0021 (4)O30.0500 (7)0.0373 (6)0.0541 (6)?0.0066 (5)0.0232 (5)?0.0039 (5)O20.0437 (6)0.0358 (6)0.0505 (6)0.0056 (5)0.0053 (5)0.0056 (5)C100.0557 (10)0.0507 (10)0.0558 (10)?0.0061 (8)0.0227 (8)?0.0134 (8) Notice in another window Geometric variables (?, ) C1C21.3770?(19)C3C41.3924?(19)C1C61.4012?(19)C2H20.9300C1H30.9300C4H40.9300C7N11.2894?(17)C8H8A0.9600C7C61.4827?(18)C8H8B0.9600C7C81.4967?(18)C8H8C0.9600C5C41.3840?(19)N2N11.3877?(15)C5C61.3990?(18)N2H2A0.8600C5H50.9300O1H10.8200C9O21.2076?(17)O3C101.4416?(18)C9O31.3394?(16)C10H10A0.9600C9N21.3618?(18)C10H10B0.9600C3O11.3556?(16)C10H10C0.9600C3C21.3920?(18)C2C1C6121.38?(12)C5C4C3120.04?(12)C2C1H3119.3C5C4H4120.0C6C1H3119.3C3C4H4120.0N1C7C6116.34?(11)C7C8H8A109.5N1C7C8123.60?(12)C7C8H8B109.5C6C7C8120.07?(11)H8AC8H8B109.5C4C5C6121.71?(12)C7C8H8C109.5C4C5H5119.1H8AC8H8C109.5C6C5H5119.1H8BC8H8C109.5O2C9O3125.11?(12)C9N2N1117.31?(11)O2C9N2125.88?(12)C9N2H2A121.3O3C9N2109.01?(12)N1N2H2A121.3O1C3C2117.17?(12)C7N1N2117.25?(11)O1C3C4123.86?(11)C3O1H1109.5C2C3C4118.96?(12)C9O3C10115.49?(12)C1C2C3120.66?(12)O3C10H10A109.5C1C2H2119.7O3C10H10B109.5C3C2H2119.7H10AC10H10B109.5C5C6C1117.25?(12)O3C10H10C109.5C5C6C7121.75?(12)H10AC10H10C109.5C1C6C7121.01?(11)H10BC10H10C109.5C6C1C2C30.0?(2)C6C5C4C31.0?(2)O1C3C2C1?179.91?(12)O1C3C4C5179.43?(12)C4C3C2C10.66?(19)C2C3C4C5?1.17?(19)C4C5C6C1?0.33?(18)O2C9N2N1?4.8?(2)C4C5C6C7179.66?(12)O3C9N2N1176.23?(11)C2C1C6C5?0.20?(19)C6C7N1N2?179.99?(10)C2C1C6C7179.81?(12)C8C7N1N2?0.36?(18)N1C7C6C5?156.37?(12)C9N2N1C7166.88?(11)C8C7C6C523.98?(18)O2C9O3C10?1.4?(2)N1C7C6C123.61?(17)N2C9O3C10177.62?(12)C8C7C6C1?156.03?(12) Notice in another screen Hydrogen-bond geometry (?, ) DHADHHADADHAO1H1O2we0.822.613.0523?(14)116O1H1N1i0.822.032.8464?(14)174N2H2AO2ii0.862.443.2777?(16)164C10H10BCg1iii0.962.903.7169?(19)144 Notice in another window Symmetry rules: (i actually) x+1/2, con, ?z+3/2; (ii) ?x+1/2, y?1/2, z; (iii) 75695-93-1 IC50 ?x+3/2, ?con, z?1/2. Footnotes Supplementary statistics and data because of this paper can be found in the IUCr electronic archives.