Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805030400/wn6377sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805030400/wn6377Isup2.hkl |
CCDC reference: 287746
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.004 Å
- R factor = 0.044
- wR factor = 0.126
- Data-to-parameter ratio = 12.9
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion
checkCIF publication errors
Alert level A PUBL023_ALERT_1_A There is a mismatched ^ on line 381 Refinement of F2^ against ALL reflections. The weighted R-factor wR and If you require a ^ then it should be escaped with a \, i.e. \^ Otherwise there must be a matching closing ~, e.g. ^12^C PUBL023_ALERT_1_A There is a mismatched ^ on line 382 goodness of fit S are based on F2^, conventional R-factors R are based If you require a ^ then it should be escaped with a \, i.e. \^ Otherwise there must be a matching closing ~, e.g. ^12^C PUBL023_ALERT_1_A There is a mismatched ^ on line 383 on F, with F set to zero for negative F2^. The threshold expression of If you require a ^ then it should be escaped with a \, i.e. \^ Otherwise there must be a matching closing ~, e.g. ^12^C PUBL023_ALERT_1_A There is a mismatched ^ on line 387 on F2^ are statistically about twice as large as those based on F, and R- If you require a ^ then it should be escaped with a \, i.e. \^ Otherwise there must be a matching closing ~, e.g. ^12^C
4 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing
2-Bromo-1-(pyridin-2-yl)-2-(1H-1,2,4-triazol-1-yl) ethanone hydrobromide (5 mmol) was dissolved in acetone (15 ml). A mixture of 2,3-dimethylphenol (6 mmol), Et3N (10 mmol) and acetone (20 ml) was then added dropwise, while cooling on an ice-bath. The reaction mixture was stirred at room temperature for 2.5 h (monitored by TLC). The solution was filtered, and the filtrate was evaporated under reduced pressure. The residue was dissolved in 25 ml chloroform and washed with water (3 x 20 ml) and then adjusted to pH = 7 with 2 N aqueous NaOH. The organic layer was separated and washed with water (3 x 20 ml). The combined organic layer was dried over anhydrous Na2SO4. After removal of the solvent, the residue was separated by column chromatography on silica gel (200–300 mesh, petroleum ether/ethyl acetate (v/v = 4:1 as eluent) and recrystallized from petroleum ether/ethyl acetate (v/v) = 1:1) to give a yellow crystal (yield 62%).
All H atoms were placed in calculated positions and were refined isotropically, with Uiso(H) = 1.2Ueq(C), using a riding model with C—H = 0.93–0.98 Å.
Data collection: SMART (Bruker,1998); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1999); software used to prepare material for publication: SHELXTL.
Fig. 1. View of the title compound, with displacement ellipsoids drawn at the 30% probability level. | |
Fig. 2. Packing diagram of the title compound. |
C17H16N4O2 | Z = 2 |
Mr = 308.34 | F(000) = 324 |
Triclinic, P1 | Dx = 1.312 Mg m−3 |
Hall symbol: -P1 | Mo Kα radiation, λ = 0.71073 Å |
a = 7.700 (2) Å | Cell parameters from 1220 reflections |
b = 9.989 (3) Å | θ = 2.8–24.3° |
c = 11.230 (3) Å | µ = 0.09 mm−1 |
α = 102.490 (4)° | T = 294 K |
β = 108.484 (4)° | Hexagonal fragment, yellow |
γ = 97.688 (4)° | 0.24 × 0.18 × 0.10 mm |
V = 780.5 (3) Å3 |
Bruker SMART 1000 CCD area detector diffractometer | 2728 independent reflections |
Radiation source: fine-focus sealed tube | 1738 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.019 |
ϕ and ω scans | θmax = 25.0°, θmin = 2.0° |
Absorption correction: multi-scan SADABS (Sheldrick, 1996) | h = −9→8 |
Tmin = 0.978, Tmax = 0.991 | k = −9→11 |
3976 measured reflections | l = −12→13 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.044 | H-atom parameters constrained |
wR(F2) = 0.126 | w = 1/[σ2(Fo2) + (0.0632P)2 + 0.0431P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.004 |
2728 reflections | Δρmax = 0.22 e Å−3 |
211 parameters | Δρmin = −0.20 e Å−3 |
0 restraints | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.045 (6) |
C17H16N4O2 | γ = 97.688 (4)° |
Mr = 308.34 | V = 780.5 (3) Å3 |
Triclinic, P1 | Z = 2 |
a = 7.700 (2) Å | Mo Kα radiation |
b = 9.989 (3) Å | µ = 0.09 mm−1 |
c = 11.230 (3) Å | T = 294 K |
α = 102.490 (4)° | 0.24 × 0.18 × 0.10 mm |
β = 108.484 (4)° |
Bruker SMART 1000 CCD area detector diffractometer | 2728 independent reflections |
Absorption correction: multi-scan SADABS (Sheldrick, 1996) | 1738 reflections with I > 2σ(I) |
Tmin = 0.978, Tmax = 0.991 | Rint = 0.019 |
3976 measured reflections |
R[F2 > 2σ(F2)] = 0.044 | 0 restraints |
wR(F2) = 0.126 | H-atom parameters constrained |
S = 1.03 | Δρmax = 0.22 e Å−3 |
2728 reflections | Δρmin = −0.20 e Å−3 |
211 parameters |
Geometry. All e.s.d.'s (except the 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 individually in the estimation of e.s.d.'s in distances, angles and torsion angles; 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 F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F 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. |
x | y | z | Uiso*/Ueq | ||
O1 | 0.3503 (2) | 0.39104 (16) | 0.72933 (17) | 0.0704 (5) | |
O2 | 0.27927 (18) | 0.11512 (13) | 0.66461 (13) | 0.0489 (4) | |
N1 | −0.0697 (2) | 0.33687 (18) | 0.78993 (17) | 0.0586 (5) | |
N2 | 0.2327 (2) | 0.15222 (16) | 0.86527 (15) | 0.0452 (4) | |
N3 | 0.4139 (2) | 0.19659 (19) | 0.94906 (17) | 0.0610 (5) | |
N4 | 0.2356 (3) | 0.0798 (2) | 1.03547 (19) | 0.0694 (6) | |
C1 | −0.1926 (3) | 0.4064 (3) | 0.8211 (2) | 0.0727 (7) | |
H1 | −0.3040 | 0.3546 | 0.8188 | 0.087* | |
C2 | −0.1633 (4) | 0.5501 (3) | 0.8564 (3) | 0.0771 (8) | |
H2 | −0.2535 | 0.5942 | 0.8763 | 0.092* | |
C3 | −0.0014 (4) | 0.6263 (3) | 0.8618 (3) | 0.0849 (8) | |
H3 | 0.0223 | 0.7239 | 0.8869 | 0.102* | |
C4 | 0.1287 (4) | 0.5584 (2) | 0.8298 (2) | 0.0698 (7) | |
H4 | 0.2411 | 0.6091 | 0.8326 | 0.084* | |
C5 | 0.0888 (3) | 0.4146 (2) | 0.79375 (19) | 0.0474 (5) | |
C6 | 0.2202 (3) | 0.3355 (2) | 0.75187 (19) | 0.0475 (5) | |
C7 | 0.1776 (3) | 0.1769 (2) | 0.73702 (18) | 0.0440 (5) | |
H7 | 0.0431 | 0.1378 | 0.6901 | 0.053* | |
C8 | 0.1316 (3) | 0.0838 (2) | 0.9189 (2) | 0.0585 (6) | |
H8 | 0.0039 | 0.0440 | 0.8790 | 0.070* | |
C9 | 0.4060 (3) | 0.1486 (3) | 1.0477 (2) | 0.0663 (7) | |
H9 | 0.5116 | 0.1614 | 1.1216 | 0.080* | |
C10 | 0.2562 (3) | −0.03086 (19) | 0.63485 (17) | 0.0412 (5) | |
C11 | 0.0853 (3) | −0.1201 (2) | 0.6035 (2) | 0.0553 (6) | |
H11 | −0.0198 | −0.0846 | 0.6048 | 0.066* | |
C12 | 0.0738 (3) | −0.2628 (2) | 0.5701 (2) | 0.0651 (7) | |
H12 | −0.0395 | −0.3247 | 0.5502 | 0.078* | |
C13 | 0.2294 (4) | −0.3141 (2) | 0.5663 (2) | 0.0644 (6) | |
H13 | 0.2192 | −0.4108 | 0.5429 | 0.077* | |
C14 | 0.4012 (3) | −0.2256 (2) | 0.59628 (19) | 0.0521 (5) | |
C15 | 0.5690 (3) | −0.2855 (3) | 0.5906 (3) | 0.0830 (8) | |
H15A | 0.5398 | −0.3849 | 0.5796 | 0.124* | |
H15B | 0.6737 | −0.2417 | 0.6704 | 0.124* | |
H15C | 0.6002 | −0.2682 | 0.5183 | 0.124* | |
C16 | 0.4162 (3) | −0.0802 (2) | 0.63281 (17) | 0.0423 (5) | |
C17 | 0.5990 (3) | 0.0222 (2) | 0.6706 (2) | 0.0561 (6) | |
H17A | 0.5750 | 0.1071 | 0.6484 | 0.084* | |
H17B | 0.6738 | −0.0182 | 0.6246 | 0.084* | |
H17C | 0.6651 | 0.0430 | 0.7629 | 0.084* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0616 (10) | 0.0586 (10) | 0.1126 (14) | 0.0156 (8) | 0.0496 (10) | 0.0376 (9) |
O2 | 0.0507 (8) | 0.0460 (8) | 0.0626 (9) | 0.0161 (7) | 0.0314 (7) | 0.0201 (7) |
N1 | 0.0427 (10) | 0.0571 (11) | 0.0768 (13) | 0.0144 (9) | 0.0243 (9) | 0.0133 (9) |
N2 | 0.0417 (9) | 0.0467 (10) | 0.0522 (10) | 0.0106 (8) | 0.0198 (8) | 0.0186 (8) |
N3 | 0.0458 (10) | 0.0725 (13) | 0.0590 (12) | 0.0058 (9) | 0.0110 (9) | 0.0227 (10) |
N4 | 0.0707 (13) | 0.0804 (14) | 0.0664 (13) | 0.0140 (11) | 0.0263 (11) | 0.0378 (11) |
C1 | 0.0522 (14) | 0.0752 (18) | 0.0939 (19) | 0.0244 (13) | 0.0310 (13) | 0.0162 (14) |
C2 | 0.0832 (19) | 0.0765 (19) | 0.0928 (19) | 0.0466 (16) | 0.0441 (16) | 0.0291 (15) |
C3 | 0.113 (2) | 0.0545 (15) | 0.111 (2) | 0.0394 (16) | 0.0599 (19) | 0.0277 (15) |
C4 | 0.0825 (18) | 0.0515 (15) | 0.0919 (18) | 0.0182 (13) | 0.0465 (15) | 0.0273 (13) |
C5 | 0.0492 (12) | 0.0463 (12) | 0.0514 (12) | 0.0147 (10) | 0.0186 (10) | 0.0194 (9) |
C6 | 0.0422 (11) | 0.0486 (12) | 0.0557 (13) | 0.0115 (10) | 0.0181 (10) | 0.0208 (10) |
C7 | 0.0381 (10) | 0.0485 (12) | 0.0505 (12) | 0.0129 (9) | 0.0189 (9) | 0.0172 (9) |
C8 | 0.0513 (12) | 0.0641 (14) | 0.0669 (15) | 0.0076 (11) | 0.0245 (12) | 0.0294 (12) |
C9 | 0.0640 (16) | 0.0756 (16) | 0.0565 (15) | 0.0133 (13) | 0.0146 (12) | 0.0243 (12) |
C10 | 0.0455 (11) | 0.0407 (11) | 0.0395 (11) | 0.0109 (9) | 0.0167 (9) | 0.0123 (8) |
C11 | 0.0454 (12) | 0.0575 (14) | 0.0613 (14) | 0.0073 (11) | 0.0201 (10) | 0.0139 (11) |
C12 | 0.0602 (15) | 0.0546 (15) | 0.0704 (16) | −0.0039 (12) | 0.0232 (12) | 0.0073 (12) |
C13 | 0.0843 (18) | 0.0411 (12) | 0.0627 (15) | 0.0102 (13) | 0.0257 (13) | 0.0069 (10) |
C14 | 0.0613 (14) | 0.0509 (13) | 0.0457 (12) | 0.0173 (11) | 0.0191 (10) | 0.0134 (10) |
C15 | 0.0861 (19) | 0.0667 (16) | 0.103 (2) | 0.0377 (15) | 0.0391 (16) | 0.0157 (15) |
C16 | 0.0442 (11) | 0.0490 (12) | 0.0347 (10) | 0.0118 (9) | 0.0131 (9) | 0.0140 (9) |
C17 | 0.0442 (12) | 0.0638 (14) | 0.0618 (14) | 0.0144 (11) | 0.0195 (10) | 0.0178 (11) |
O1—C6 | 1.203 (2) | C7—H7 | 0.9800 |
O2—C10 | 1.397 (2) | C8—H8 | 0.9300 |
O2—C7 | 1.403 (2) | C9—H9 | 0.9300 |
N1—C1 | 1.334 (3) | C10—C11 | 1.381 (3) |
N1—C5 | 1.339 (2) | C10—C16 | 1.391 (3) |
N2—C8 | 1.330 (2) | C11—C12 | 1.376 (3) |
N2—N3 | 1.360 (2) | C11—H11 | 0.9300 |
N2—C7 | 1.452 (2) | C12—C13 | 1.374 (3) |
N3—C9 | 1.314 (3) | C12—H12 | 0.9300 |
N4—C8 | 1.313 (3) | C13—C14 | 1.386 (3) |
N4—C9 | 1.347 (3) | C13—H13 | 0.9300 |
C1—C2 | 1.371 (3) | C14—C16 | 1.399 (3) |
C1—H1 | 0.9300 | C14—C15 | 1.508 (3) |
C2—C3 | 1.347 (3) | C15—H15A | 0.9600 |
C2—H2 | 0.9300 | C15—H15B | 0.9600 |
C3—C4 | 1.377 (3) | C15—H15C | 0.9600 |
C3—H3 | 0.9300 | C16—C17 | 1.502 (3) |
C4—C5 | 1.369 (3) | C17—H17A | 0.9600 |
C4—H4 | 0.9300 | C17—H17B | 0.9600 |
C5—C6 | 1.492 (3) | C17—H17C | 0.9600 |
C6—C7 | 1.535 (3) | ||
C10—O2—C7 | 117.54 (14) | N3—C9—N4 | 116.0 (2) |
C1—N1—C5 | 116.73 (19) | N3—C9—H9 | 122.0 |
C8—N2—N3 | 109.42 (17) | N4—C9—H9 | 122.0 |
C8—N2—C7 | 129.87 (17) | C11—C10—C16 | 122.31 (18) |
N3—N2—C7 | 120.65 (15) | C11—C10—O2 | 122.58 (17) |
C9—N3—N2 | 101.54 (17) | C16—C10—O2 | 115.04 (16) |
C8—N4—C9 | 101.86 (18) | C12—C11—C10 | 118.7 (2) |
N1—C1—C2 | 123.5 (2) | C12—C11—H11 | 120.7 |
N1—C1—H1 | 118.3 | C10—C11—H11 | 120.7 |
C2—C1—H1 | 118.3 | C13—C12—C11 | 120.1 (2) |
C3—C2—C1 | 118.8 (2) | C13—C12—H12 | 120.0 |
C3—C2—H2 | 120.6 | C11—C12—H12 | 120.0 |
C1—C2—H2 | 120.6 | C12—C13—C14 | 121.8 (2) |
C2—C3—C4 | 119.5 (2) | C12—C13—H13 | 119.1 |
C2—C3—H3 | 120.3 | C14—C13—H13 | 119.1 |
C4—C3—H3 | 120.3 | C13—C14—C16 | 118.9 (2) |
C5—C4—C3 | 118.5 (2) | C13—C14—C15 | 120.3 (2) |
C5—C4—H4 | 120.8 | C16—C14—C15 | 120.8 (2) |
C3—C4—H4 | 120.8 | C14—C15—H15A | 109.5 |
N1—C5—C4 | 123.0 (2) | C14—C15—H15B | 109.5 |
N1—C5—C6 | 116.14 (17) | H15A—C15—H15B | 109.5 |
C4—C5—C6 | 120.79 (19) | C14—C15—H15C | 109.5 |
O1—C6—C5 | 122.65 (18) | H15A—C15—H15C | 109.5 |
O1—C6—C7 | 121.63 (18) | H15B—C15—H15C | 109.5 |
C5—C6—C7 | 115.72 (16) | C10—C16—C14 | 118.28 (18) |
O2—C7—N2 | 110.86 (14) | C10—C16—C17 | 119.83 (17) |
O2—C7—C6 | 107.59 (15) | C14—C16—C17 | 121.89 (18) |
N2—C7—C6 | 109.57 (15) | C16—C17—H17A | 109.5 |
O2—C7—H7 | 109.6 | C16—C17—H17B | 109.5 |
N2—C7—H7 | 109.6 | H17A—C17—H17B | 109.5 |
C6—C7—H7 | 109.6 | C16—C17—H17C | 109.5 |
N4—C8—N2 | 111.16 (19) | H17A—C17—H17C | 109.5 |
N4—C8—H8 | 124.4 | H17B—C17—H17C | 109.5 |
N2—C8—H8 | 124.4 | ||
C8—N2—N3—C9 | 0.6 (2) | C5—C6—C7—N2 | −75.3 (2) |
C7—N2—N3—C9 | −176.93 (17) | C9—N4—C8—N2 | −0.7 (3) |
C5—N1—C1—C2 | −0.3 (3) | N3—N2—C8—N4 | 0.1 (2) |
N1—C1—C2—C3 | −0.9 (4) | C7—N2—C8—N4 | 177.32 (18) |
C1—C2—C3—C4 | 1.1 (4) | N2—N3—C9—N4 | −1.1 (3) |
C2—C3—C4—C5 | −0.2 (4) | C8—N4—C9—N3 | 1.2 (3) |
C1—N1—C5—C4 | 1.2 (3) | C7—O2—C10—C11 | 37.7 (2) |
C1—N1—C5—C6 | −176.88 (18) | C7—O2—C10—C16 | −145.38 (16) |
C3—C4—C5—N1 | −1.0 (3) | C16—C10—C11—C12 | 0.6 (3) |
C3—C4—C5—C6 | 177.0 (2) | O2—C10—C11—C12 | 177.31 (18) |
N1—C5—C6—O1 | 166.9 (2) | C10—C11—C12—C13 | −1.1 (3) |
C4—C5—C6—O1 | −11.2 (3) | C11—C12—C13—C14 | 0.5 (3) |
N1—C5—C6—C7 | −12.1 (3) | C12—C13—C14—C16 | 0.7 (3) |
C4—C5—C6—C7 | 169.73 (18) | C12—C13—C14—C15 | −179.8 (2) |
C10—O2—C7—N2 | 62.5 (2) | C11—C10—C16—C14 | 0.6 (3) |
C10—O2—C7—C6 | −177.70 (14) | O2—C10—C16—C14 | −176.33 (16) |
C8—N2—C7—O2 | −118.3 (2) | C11—C10—C16—C17 | −178.75 (18) |
N3—N2—C7—O2 | 58.7 (2) | O2—C10—C16—C17 | 4.3 (2) |
C8—N2—C7—C6 | 123.1 (2) | C13—C14—C16—C10 | −1.3 (3) |
N3—N2—C7—C6 | −59.9 (2) | C15—C14—C16—C10 | 179.28 (18) |
O1—C6—C7—O2 | −15.0 (3) | C13—C14—C16—C17 | 178.13 (18) |
C5—C6—C7—O2 | 164.13 (15) | C15—C14—C16—C17 | −1.3 (3) |
O1—C6—C7—N2 | 105.6 (2) |
Experimental details
Crystal data | |
Chemical formula | C17H16N4O2 |
Mr | 308.34 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 294 |
a, b, c (Å) | 7.700 (2), 9.989 (3), 11.230 (3) |
α, β, γ (°) | 102.490 (4), 108.484 (4), 97.688 (4) |
V (Å3) | 780.5 (3) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 0.09 |
Crystal size (mm) | 0.24 × 0.18 × 0.10 |
Data collection | |
Diffractometer | Bruker SMART 1000 CCD area detector diffractometer |
Absorption correction | Multi-scan SADABS (Sheldrick, 1996) |
Tmin, Tmax | 0.978, 0.991 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 3976, 2728, 1738 |
Rint | 0.019 |
(sin θ/λ)max (Å−1) | 0.595 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.044, 0.126, 1.03 |
No. of reflections | 2728 |
No. of parameters | 211 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.22, −0.20 |
Computer programs: SMART (Bruker,1998), SAINT (Bruker, 1999), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 1999), SHELXTL.
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It is well known that compounds containing the 1H-1,2,4-triazole ring system are highly active as fungicides (Buchenauer, 1979), especially against the Basidiomycete and Ascomycete groups of fungi. These compounds are known to inhibit the biosynthesis of ergosterol in fungi (Hiroshi et al., 1995; Fang et al., 2003a,b). They are widely applied in the fields of medication and plant protection. In addition, compounds containing the pyridinyl ring are becoming more and more important in the development of medicines and fungicides, due to their excellent biological activities (Xiong et al., 2001; Zhao et al., 2004; Kurahashi et al., 1997; Oliver et al., 2000 not in list - do you mean Wagner et al., 2000?).
As a continuation of our interest in searching for novel 1H-1,2,4-triazole compounds with potent fungicidal activities, we have sought to synthesize 1H-1,2,4- triazole compounds involving pyridinyl units. We report here the structure of 2-(2,3-dimethylphenoxy)-1-(pyridin-2-yl)-2-(1H-1,2,4-triazol-1-yl)ethanone, (I).
Fig.1 shows the molecular structure of (I); it contains three planar ring systems, viz. the pyridinyl ring (p1), the triazole ring (p2) and the substituted phenyl ring (p3). The dihedral angles between p1 and p2, and between p3 and p2 are 82.7 (2)° and 77.0 (3)°, respectively. The bond lengths and bond angles are unexceptional.