) used to resolve structure: SHELXS97 (Sheldrick, 2008); program(s) applied to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software applied to prepare material for publication: SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010).Acta Cryst. (2014). E70, osup-supplementary materialsFigure 1 The molecular structure on the title molecule, with atom labelling. Displacement ellipsoids are drawn in the 30 probability level. H atoms have been omitted for clarity. Methyl 3-phenylisoxazole-5-carboxylate Crystal information C11H9NO3 Mr = 203.19 Monoclinic, P21/c Hall symbol: -P 2ybc a = 12.2275 (18) ?b = 13.604 (two) ?c = five.8746 (9) ? = 97.011 (three)?V = 969.9 (3) ? Data collection Bruker APEXII CCD diffractometer Radiation source: fine-focus sealed tube Graphite monochromator phi and scans Absorption correction: multi-scan (SADABS; Bruker, 2008) Tmin = 0.964, Tmax = 0.987 Refinement Refinement on F2 Least-squares matrix: complete R[F2 two(F2)] = 0.059 wR(F2) = 0.133 S = 1.13 1718 reflections 138 parameters 0 restraints Primary atom website place: structure-invariant direct solutions Secondary atom web-site place: difference Fourier map Hydrogen website location: inferred from neighbouring websites H-atom parameters constrained w = 1/[2(Fo2) + (0.0531P)2] exactly where P = (Fo2 + 2Fc2)/3 (/)max 0.001 max = 0.17 e ?3 min = -0.15 e ?three Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc23/sin(2)]-1/4 Extinction coefficient: 0.0049 (19) 4807 measured reflections 1718 independent reflections 1238 reflections with I two(I) Rint = 0.036 max = 25.1? min = 1.7?h = -1410 k = -1516 l = -67 Z=4 F(000) = 424 Dx = 1.392 Mg m-3 Mo K radiation, = 0.71073 ? = 1.7?5.1??= 0.10 mm-1 T = 296 K Plate, colourless 0.36 ?0.25 ?0.13 mmActa Cryst. (2014). E70, osup-supplementary materialsSpecial particulars Geometry.(S)-4-(1-Aminoethyl)phenol hydrobromide manufacturer All e.s.d.’s (except the e.s.d. in the dihedral angle involving two l.s. planes) are estimated employing the complete covariance matrix. The cell e.s.d.’s are taken into account individually inside the estimation of e.s.d.’s in distances, angles and torsion angles; correlations involving e.(S)-2-Azido-3,3-dimethylbutanoic acid custom synthesis s.d.’s in cell parameters are only utilised after they are defined by crystal symmetry. An approximate (isotropic) remedy of cell e.s.d.’s is made use of for estimating e.s.d.’s involving l.s. planes. Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are according to F2, standard R-factors R are determined by F, with F set to zero for damaging F2. The threshold expression of F2 (F2) is used only for calculating R-factors(gt) etc. and is not relevant towards the decision of reflections for refinement. R-factors depending on F2 are statistically about twice as huge as these according to F, and R-factors depending on ALL data are going to be even bigger.PMID:24732841 Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (?) x N1 O1 O2 O3 C1 H1 C2 H2 C3 H3 C4 H4 C5 H5 C6 C7 C9 C10 H10 C11 C12 H12A H12B H12C 0.58165 (16) 0.69685 (13) 0.91297 (15) 0.85964 (13) 0.3828 (2) 0.4298 0.2707 (2) 0.2426 0.2004 (2) 0.1249 0.2428 (2) 0.1956 0.35431 (19) 0.3820 0.42544 (18) 0.54474 (18) 0.72372 (19) 0.63299 (18) 0.6286 0.8426 (2) 0.9720 (two) 1.0015 0.9737 1.0154 y 0.12445 (15) 0.12779 (12) 0.11346 (15) 0.14679 (13) 0.15075 (17) 0.1742 0.14652 (19) 0.1677 0.11121 (19) 0.1088 0.07947 (19) 0.0546 0.08422 (18) 0.0632 0.12036 (15) 0.12641 (15) 0.13278 (17) 0.13246 (16) 0.1355 0.13030 (18) 0.1372 (two) 0.0755 0.1397 0.1900 z 0.1263 (four) 0.1714 (three) 0.362.