The title compound, C10H12N2O4, adopts a configuration with regards to the C=N dual bond. guidelines constrained utmost = 0.11 e ??3 min = ?0.13 e ??3 Data collection: (Bruker, 2002 ?); cell refinement: (Bruker, 2002 ?); data decrease: (Sheldrick, 2008 ?); system(s) utilized to refine framework: (Sheldrick, 2008 ?); molecular images: (Sheldrick, 2008 ?); software program used to get ready materials for publication: construction with regards to the CTN relationship. The non-hydrogen atoms from the molecule are coplanar essentially, with a optimum deviation of 0.015?(2) ? for atom C(7). The relationship lengths and perspectives are much like those noticed for methylplane by NHO and CHO hydrogen bonds (Desk 1 and Fig.2). Furthermore, CH interactions are found. Experimental 2-Hydroxy-3-methoxybenzaldehyde (1.52 g, 0.01 mol) and methyl hydrazinecarboxylate (0.90g, 0.01 mol) were dissolved in stirred methanol (20 ml) and remaining for 3.5 h at room temperature. The ensuing solid was filtered off and recrystallized from ethanol to provide the title substance in 90% produce. Single crystals ideal for X-ray evaluation were acquired by sluggish evaporation of the ethanol remedy at room temp (m.p. 415C418 K). Refinement H atoms were positioned (O-H = 0 geometrically.82 ?, N-H = 0.86 ? and C-H = 0.93 or 0.96 ?) and sophisticated using a using model, with = 224.22= 11.4348 (13) ? = 2.3C26.0= 14.8717 (18) ? = 0.11 mm?1= 6.3508 (8) ?= 223 K = 98.538 (4)Block, colourles= 1068.0 (2) ?30.24 0.22 0.17 mm= 4 Notice in another windowpane Data collection Bruker Wise CCD area-detector diffractometer1049 individual reflectionsRadiation resource: fine-focus sealed pipe948 reflections with > Rabbit Polyclonal to TOP1 2(= ?1414= ?16185851 6882-68-4 manufacture measured reflections= ?77 Notice in another window Refinement Refinement on = 1.11= 1/[2(= (Fo2 + 2Fc2)/31049 reflections(/)max = 0.003148 parametersmax = 0.11 e ??32 restraintsmin = ?0.13 e ??3 Notice in another window Special information Geometry. All esds (except the esd in the dihedral position between two l.s. planes) are estimated using the entire covariance matrix. The cell esds are considered in the estimation of esds in ranges separately, torsion and angles angles; correlations between esds in cell 6882-68-4 manufacture guidelines are only utilized if they are described by crystal symmetry. An approximate (isotropic) treatment of cell esds can be used for estimating esds concerning l.s. planes.Refinement. Refinement of F2 against ALL reflections. The weighted R-factor goodness and wR of match S derive from F2, regular R-factors R derive from F, with F arranged to zero for adverse F2. The threshold manifestation of F2 > 2sigma(F2) can be used only for determining R-factors(gt) etc. and isn’t relevant to the decision of reflections for refinement. R-factors 6882-68-4 manufacture predicated on F2 are about doubly huge as those predicated on F statistically, and R- factors predicated on ALL data will become bigger even. Notice in another windowpane Fractional atomic coordinates and comparative or isotropic isotropic displacement guidelines (?2) xconzUiso*/UeqC10.11401 (17)0.33419 (13)0.6468 (3)0.0412 (5)C20.14440 (19)0.38079 (15)0.4705 (4)0.0446 (5)C30.0578 (2)0.42357 (16)0.3309 (4)0.0513 (6)H30.07790.45500.21490.062*C4?0.0596 (2)0.4195 (2)0.3646 (4)0.0584 (6)H4?0.11760.44840.27040.070*C5?0.0906 6882-68-4 manufacture (2)0.37377 (16)0.5339 (4)0.0528 (6)H5?0.16960.37110.55310.063*C6?0.00420 (19)0.33056 (15)0.6795 (3)0.0436 (5)C7?0.04116 (18)0.28326 (16)0.8601 (3)0.0469 (5)H7?0.12030.28360.87880.056*C80.07691 (19)0.15569 (15)1.3010 (3)0.0451 (5)C90.1022 (3)0.0689 (2)1.6128 (5)0.0690 (8)H9A0.15350.03041.54670.103*H9B0.05690.03341.69770.103*H9C0.14870.11181.70190.103*C100.2979 (3)0.4277 (2)0.2805 (5)0.0767 (9)H10A0.25970.40210.14950.115*H10B0.38210.42310.28680.115*H10C0.27600.48980.28740.115*N10.03469 (15)0.24138 (13)0.9926 (3)0.0462 (4)N2?0.00459 (16)0.19813 (14)1.1600 (3)0.0502 (5)H2?0.07820.19811.17430.060*O10.20402 (14)0.29467 (12)0.7790 (3)0.0553 (4)H10.17760.26970.87700.083*O20.26239 (14)0.38043 (11)0.4552 (3)0.0561 (4)O30.18042 (15)0.15245 (13)1.2939 (3)0.0660 (5)O40.02356 (14)0.11544 (12)1.4512 (3)0.0572 (5) Notice in another windowpane Atomic displacement guidelines (?2) U11U22U33U12U13U23C10.0391 (10)0.0391 (12)0.0450 (11)0.0002 (8)0.0049 (9)?0.0029 (10)C20.0418 (10)0.0435 (12)0.0494 (12)?0.0029 (8)0.0099 (9)?0.0048 (9)C30.0525 (13)0.0533 (14)0.0481 (14)?0.0039 (10)0.0069 (10)0.0079 (11)C40.0442 (11)0.0696 (17)0.0587 (15)0.0017 (10)?0.0016 (10)0.0162 (12)C50.0377 (10)0.0573 (15)0.0632 (15)0.0004 (10)0.0066 (10)0.0057 (11)C60.0419 (10)0.0420 (12)0.0477 (12)?0.0026 (9)0.0087 (8)?0.0025 (9)C70.0417 (11)0.0477 (14)0.0526 (13)?0.0010 (9)0.0114 (10)?0.0009 (10)C80.0430 (12)0.0476 (13)0.0466 (12)?0.0036 (9)0.0130 (9)?0.0022 (10)C90.0701 (16)0.0767 (18)0.0617 (17)0.0157 (14)0.0148 (13)0.0164 (14)C100.0583 (15)0.098 (2)0.081 (2)?0.0028 (14)0.0332 (14)0.0230 (16)N10.0457 (9)0.0486 (11)0.0459 (9)?0.0044 (8)0.0120 (8)0.0006 (9)N20.0388 (9)0.0593 (12)0.0544 (12)?0.0024 (8)0.0135 (8)0.0107 (9)O10.0429 (8)0.0631 (10)0.0591 (10)0.0033 (8)0.0050 (7)0.0137 (8)O20.0433 (8)0.0628 (9)0.0653 (10)0.0004 (7)0.0185 (7)0.0103 (8)O30.0413 (9)0.0889 (13)0.0689 (11)0.0005 (8)0.0122 (7)0.0093 (10)O40.0499 (8)0.0641 (11)0.0596 (10)0.0070 (7)0.0151 (7)0.0183 (8) Notice in a.