Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807027924/xu2270sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807027924/xu2270Isup2.hkl |
CCDC reference: 655597
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.003 Å
- R factor = 0.042
- wR factor = 0.114
- Data-to-parameter ratio = 17.4
checkCIF/PLATON results
No syntax errors found
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 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 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
For general backgroud, see Borzatta & Carrozza (1991). For a related structure, see Deng et al. (2006). For synthesis, see Kaiser & Thurston (1951).
The title compound was prepared according to the method of Kaiser & Thurston (1951). 2,4,6-Trichloro-1,3,5-triazine (40.0 g, 0.217 mol) was dissolved in toluene (120 ml) and then cooled to 278 K. With stirring, a solution of 2,4,4-trimethylpentan-2-amine (27.5 g, 0.213 mol) in toluene (50 ml) was added dropwise to the mixture over a period of 0.5 h. Then a solution of Na2CO3 (23.02 g, 0.217 mol) in water (50 ml) was added dropwise for 0.5 h. The mixture was stirred at 273–278 K for a further 3 h. Morpholine (18.9 g, 0.217 mol) and solid Na2CO3 (23.02 g, 0.217 mol) were added to the mixture, keeping temperature at 338 k for 5 h. The title compound (54.91 g) was obtained in powder form in a yield of 78.6%. Single crystals of the title compound were obtained by slow evaporation of a methanol solution.
Imino H4 atom was located in a difference Fourier map and isotropically refined with a restraint of O—H = 0.90±0.01 Å. Other H atoms were positioned geometrically with C—H = 0.96–0.97 Å, and refined in riding mode with Uiso(H) = 1.5Ueq(C) for methyl groups or 1.2Ueq(C) for others.
The title compound is an important intermediate of hindered light stabilizers (Borzatta & Carrozza, 1991). These compounds containing triazine ring are widely used (Deng et al., 2006). We report here the crystal structure of the title compound (Fig. 1). The triazine ring in the title compound is essentially planar with an r.m.s. deviation from the mean plane of 0.009 Å.
For general backgroud, see Borzatta & Carrozza (1991). For a related structure, see Deng et al. (2006). For synthesis, see Kaiser & Thurston (1951).
Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); 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, 1997); software used to prepare material for publication: SHELXTL.
C15H26ClN5O | F(000) = 704 |
Mr = 327.86 | Dx = 1.231 Mg m−3 |
Monoclinic, P21/n | Melting point = 369–371 K |
Hall symbol: -P 2yn | Mo Kα radiation, λ = 0.71073 Å |
a = 14.119 (3) Å | Cell parameters from 2545 reflections |
b = 7.4964 (17) Å | θ = 2.9–24.5° |
c = 17.083 (4) Å | µ = 0.23 mm−1 |
β = 101.939 (4)° | T = 294 K |
V = 1769.0 (7) Å3 | Prism, colourless |
Z = 4 | 0.24 × 0.18 × 0.12 mm |
Bruker SMART 1000 CCD area-detector diffractometer | 2385 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.035 |
Graphite monochromator | θmax = 26.7°, θmin = 1.7° |
φ and ω scans | h = −16→17 |
9840 measured reflections | k = −7→9 |
3618 independent reflections | l = −21→17 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.042 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.114 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0549P)2 + 0.2056P] where P = (Fo2 + 2Fc2)/3 |
3618 reflections | (Δ/σ)max = 0.001 |
208 parameters | Δρmax = 0.15 e Å−3 |
1 restraint | Δρmin = −0.22 e Å−3 |
C15H26ClN5O | V = 1769.0 (7) Å3 |
Mr = 327.86 | Z = 4 |
Monoclinic, P21/n | Mo Kα radiation |
a = 14.119 (3) Å | µ = 0.23 mm−1 |
b = 7.4964 (17) Å | T = 294 K |
c = 17.083 (4) Å | 0.24 × 0.18 × 0.12 mm |
β = 101.939 (4)° |
Bruker SMART 1000 CCD area-detector diffractometer | 2385 reflections with I > 2σ(I) |
9840 measured reflections | Rint = 0.035 |
3618 independent reflections |
R[F2 > 2σ(F2)] = 0.042 | 1 restraint |
wR(F2) = 0.114 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.00 | Δρmax = 0.15 e Å−3 |
3618 reflections | Δρmin = −0.22 e Å−3 |
208 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 | ||
Cl1 | 0.43258 (4) | 0.68022 (8) | 1.16149 (3) | 0.05564 (19) | |
O1 | 0.31616 (10) | 0.8309 (2) | 0.72604 (8) | 0.0534 (4) | |
N1 | 0.43414 (11) | 0.7080 (2) | 1.01064 (9) | 0.0402 (4) | |
N2 | 0.58416 (11) | 0.7425 (2) | 1.10318 (8) | 0.0385 (4) | |
N3 | 0.57800 (10) | 0.7775 (2) | 0.96303 (8) | 0.0385 (4) | |
N4 | 0.72149 (11) | 0.8004 (2) | 1.05739 (9) | 0.0419 (4) | |
N5 | 0.43047 (11) | 0.7482 (2) | 0.87630 (9) | 0.0466 (4) | |
C1 | 0.48256 (13) | 0.7441 (2) | 0.95198 (10) | 0.0368 (4) | |
C2 | 0.49106 (13) | 0.7137 (2) | 1.08183 (11) | 0.0373 (4) | |
C3 | 0.62534 (12) | 0.7724 (2) | 1.03887 (10) | 0.0344 (4) | |
C4 | 0.47478 (15) | 0.7818 (3) | 0.80787 (11) | 0.0532 (6) | |
H4A | 0.4837 | 0.6699 | 0.7818 | 0.064* | |
H4B | 0.5378 | 0.8366 | 0.8257 | 0.064* | |
C5 | 0.41114 (15) | 0.9024 (3) | 0.75028 (12) | 0.0528 (5) | |
H5A | 0.4075 | 1.0178 | 0.7752 | 0.063* | |
H5B | 0.4392 | 0.9197 | 0.7036 | 0.063* | |
C6 | 0.27284 (14) | 0.8130 (3) | 0.79388 (12) | 0.0518 (5) | |
H6A | 0.2075 | 0.7675 | 0.7768 | 0.062* | |
H6B | 0.2688 | 0.9294 | 0.8178 | 0.062* | |
C7 | 0.32985 (14) | 0.6891 (3) | 0.85542 (12) | 0.0506 (5) | |
H7A | 0.3022 | 0.6883 | 0.9029 | 0.061* | |
H7B | 0.3269 | 0.5688 | 0.8342 | 0.061* | |
C8 | 0.78825 (13) | 0.8290 (3) | 1.00235 (10) | 0.0390 (4) | |
C9 | 0.88419 (15) | 0.8807 (3) | 1.05725 (13) | 0.0624 (6) | |
H9A | 0.8739 | 0.9798 | 1.0901 | 0.094* | |
H9B | 0.9300 | 0.9137 | 1.0254 | 0.094* | |
H9C | 0.9088 | 0.7812 | 1.0907 | 0.094* | |
C10 | 0.75325 (16) | 0.9854 (3) | 0.94675 (13) | 0.0574 (6) | |
H10A | 0.6952 | 0.9521 | 0.9096 | 0.086* | |
H10B | 0.8024 | 1.0169 | 0.9179 | 0.086* | |
H10C | 0.7401 | 1.0858 | 0.9778 | 0.086* | |
C11 | 0.79641 (13) | 0.6485 (2) | 0.96018 (11) | 0.0400 (4) | |
H11A | 0.7311 | 0.6017 | 0.9451 | 0.048* | |
H11B | 0.8315 | 0.5688 | 1.0008 | 0.048* | |
C12 | 0.84258 (13) | 0.6268 (3) | 0.88572 (11) | 0.0458 (5) | |
C13 | 0.85638 (17) | 0.4252 (3) | 0.87652 (14) | 0.0687 (7) | |
H13A | 0.7955 | 0.3656 | 0.8732 | 0.103* | |
H13B | 0.9022 | 0.3813 | 0.9220 | 0.103* | |
H13C | 0.8801 | 0.4028 | 0.8287 | 0.103* | |
C14 | 0.94073 (16) | 0.7175 (3) | 0.89346 (15) | 0.0703 (7) | |
H14A | 0.9672 | 0.6897 | 0.8475 | 0.105* | |
H14B | 0.9838 | 0.6757 | 0.9409 | 0.105* | |
H14C | 0.9329 | 0.8443 | 0.8968 | 0.105* | |
C15 | 0.77405 (17) | 0.6911 (3) | 0.80975 (12) | 0.0640 (6) | |
H15A | 0.7701 | 0.8189 | 0.8104 | 0.096* | |
H15B | 0.7109 | 0.6412 | 0.8073 | 0.096* | |
H15C | 0.7981 | 0.6536 | 0.7638 | 0.096* | |
H4 | 0.7492 (13) | 0.778 (2) | 1.1082 (6) | 0.046 (6)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cl1 | 0.0497 (3) | 0.0763 (4) | 0.0457 (3) | −0.0021 (3) | 0.0209 (2) | 0.0055 (3) |
O1 | 0.0470 (8) | 0.0700 (10) | 0.0372 (7) | −0.0010 (7) | −0.0050 (6) | −0.0001 (7) |
N1 | 0.0337 (8) | 0.0479 (10) | 0.0386 (9) | −0.0018 (7) | 0.0062 (7) | 0.0017 (7) |
N2 | 0.0345 (9) | 0.0487 (10) | 0.0317 (8) | 0.0000 (7) | 0.0058 (7) | −0.0015 (7) |
N3 | 0.0315 (8) | 0.0501 (10) | 0.0325 (8) | −0.0008 (7) | 0.0029 (6) | −0.0006 (7) |
N4 | 0.0319 (8) | 0.0616 (11) | 0.0310 (8) | −0.0034 (7) | 0.0036 (7) | −0.0017 (8) |
N5 | 0.0317 (9) | 0.0696 (12) | 0.0356 (9) | −0.0029 (8) | −0.0001 (7) | 0.0061 (8) |
C1 | 0.0362 (10) | 0.0365 (10) | 0.0362 (10) | 0.0020 (8) | 0.0044 (8) | 0.0018 (8) |
C2 | 0.0388 (10) | 0.0379 (11) | 0.0369 (10) | 0.0012 (8) | 0.0114 (8) | −0.0008 (8) |
C3 | 0.0320 (9) | 0.0380 (11) | 0.0325 (9) | 0.0006 (8) | 0.0053 (8) | −0.0019 (8) |
C4 | 0.0396 (11) | 0.0823 (17) | 0.0363 (11) | 0.0022 (10) | 0.0048 (9) | 0.0043 (11) |
C5 | 0.0512 (13) | 0.0620 (14) | 0.0416 (11) | −0.0059 (10) | 0.0012 (9) | 0.0019 (10) |
C6 | 0.0386 (11) | 0.0620 (14) | 0.0497 (12) | 0.0023 (10) | −0.0029 (9) | −0.0047 (11) |
C7 | 0.0397 (11) | 0.0608 (14) | 0.0461 (11) | −0.0087 (10) | −0.0032 (9) | 0.0011 (10) |
C8 | 0.0326 (9) | 0.0482 (12) | 0.0367 (10) | −0.0047 (8) | 0.0082 (8) | 0.0016 (9) |
C9 | 0.0423 (12) | 0.0892 (18) | 0.0562 (13) | −0.0200 (12) | 0.0114 (10) | −0.0147 (13) |
C10 | 0.0591 (14) | 0.0479 (14) | 0.0699 (14) | 0.0007 (10) | 0.0244 (11) | 0.0082 (11) |
C11 | 0.0342 (10) | 0.0456 (12) | 0.0396 (10) | −0.0004 (8) | 0.0061 (8) | 0.0061 (9) |
C12 | 0.0399 (11) | 0.0559 (14) | 0.0432 (11) | −0.0027 (9) | 0.0119 (9) | −0.0034 (10) |
C13 | 0.0656 (15) | 0.0692 (17) | 0.0730 (16) | 0.0102 (13) | 0.0182 (12) | −0.0128 (13) |
C14 | 0.0497 (14) | 0.099 (2) | 0.0697 (16) | −0.0147 (13) | 0.0286 (12) | −0.0141 (14) |
C15 | 0.0684 (15) | 0.0829 (18) | 0.0412 (12) | −0.0026 (13) | 0.0122 (11) | 0.0033 (12) |
Cl1—C2 | 1.7497 (18) | C8—C10 | 1.526 (3) |
O1—C5 | 1.424 (2) | C8—C9 | 1.530 (3) |
O1—C6 | 1.424 (2) | C8—C11 | 1.548 (3) |
N1—C2 | 1.312 (2) | C9—H9A | 0.9600 |
N1—C1 | 1.352 (2) | C9—H9B | 0.9600 |
N2—C2 | 1.307 (2) | C9—H9C | 0.9600 |
N2—C3 | 1.364 (2) | C10—H10A | 0.9600 |
N3—C3 | 1.330 (2) | C10—H10B | 0.9600 |
N3—C1 | 1.345 (2) | C10—H10C | 0.9600 |
N4—C3 | 1.345 (2) | C11—C12 | 1.553 (2) |
N4—C8 | 1.478 (2) | C11—H11A | 0.9700 |
N4—H4 | 0.891 (9) | C11—H11B | 0.9700 |
N5—C1 | 1.349 (2) | C12—C14 | 1.525 (3) |
N5—C4 | 1.457 (2) | C12—C15 | 1.528 (3) |
N5—C7 | 1.460 (2) | C12—C13 | 1.536 (3) |
C4—C5 | 1.493 (3) | C13—H13A | 0.9600 |
C4—H4A | 0.9700 | C13—H13B | 0.9600 |
C4—H4B | 0.9700 | C13—H13C | 0.9600 |
C5—H5A | 0.9700 | C14—H14A | 0.9600 |
C5—H5B | 0.9700 | C14—H14B | 0.9600 |
C6—C7 | 1.505 (3) | C14—H14C | 0.9600 |
C6—H6A | 0.9700 | C15—H15A | 0.9600 |
C6—H6B | 0.9700 | C15—H15B | 0.9600 |
C7—H7A | 0.9700 | C15—H15C | 0.9600 |
C7—H7B | 0.9700 | ||
C5—O1—C6 | 109.63 (14) | N4—C8—C11 | 106.76 (14) |
C2—N1—C1 | 111.93 (15) | C10—C8—C11 | 115.32 (15) |
C2—N2—C3 | 111.97 (15) | C9—C8—C11 | 111.43 (16) |
C3—N3—C1 | 114.73 (15) | C8—C9—H9A | 109.5 |
C3—N4—C8 | 128.20 (14) | C8—C9—H9B | 109.5 |
C3—N4—H4 | 114.7 (13) | H9A—C9—H9B | 109.5 |
C8—N4—H4 | 116.0 (13) | C8—C9—H9C | 109.5 |
C1—N5—C4 | 122.23 (16) | H9A—C9—H9C | 109.5 |
C1—N5—C7 | 122.48 (16) | H9B—C9—H9C | 109.5 |
C4—N5—C7 | 114.44 (15) | C8—C10—H10A | 109.5 |
N3—C1—N5 | 117.51 (16) | C8—C10—H10B | 109.5 |
N3—C1—N1 | 125.37 (16) | H10A—C10—H10B | 109.5 |
N5—C1—N1 | 117.12 (16) | C8—C10—H10C | 109.5 |
N2—C2—N1 | 130.66 (17) | H10A—C10—H10C | 109.5 |
N2—C2—Cl1 | 114.57 (14) | H10B—C10—H10C | 109.5 |
N1—C2—Cl1 | 114.77 (14) | C8—C11—C12 | 123.87 (15) |
N3—C3—N4 | 120.26 (16) | C8—C11—H11A | 106.4 |
N3—C3—N2 | 125.28 (16) | C12—C11—H11A | 106.4 |
N4—C3—N2 | 114.46 (15) | C8—C11—H11B | 106.4 |
N5—C4—C5 | 109.48 (16) | C12—C11—H11B | 106.4 |
N5—C4—H4A | 109.8 | H11A—C11—H11B | 106.4 |
C5—C4—H4A | 109.8 | C14—C12—C15 | 109.72 (19) |
N5—C4—H4B | 109.8 | C14—C12—C13 | 108.39 (18) |
C5—C4—H4B | 109.8 | C15—C12—C13 | 107.16 (19) |
H4A—C4—H4B | 108.2 | C14—C12—C11 | 114.21 (17) |
O1—C5—C4 | 111.46 (18) | C15—C12—C11 | 111.30 (16) |
O1—C5—H5A | 109.3 | C13—C12—C11 | 105.71 (16) |
C4—C5—H5A | 109.3 | C12—C13—H13A | 109.5 |
O1—C5—H5B | 109.3 | C12—C13—H13B | 109.5 |
C4—C5—H5B | 109.3 | H13A—C13—H13B | 109.5 |
H5A—C5—H5B | 108.0 | C12—C13—H13C | 109.5 |
O1—C6—C7 | 111.63 (16) | H13A—C13—H13C | 109.5 |
O1—C6—H6A | 109.3 | H13B—C13—H13C | 109.5 |
C7—C6—H6A | 109.3 | C12—C14—H14A | 109.5 |
O1—C6—H6B | 109.3 | C12—C14—H14B | 109.5 |
C7—C6—H6B | 109.3 | H14A—C14—H14B | 109.5 |
H6A—C6—H6B | 108.0 | C12—C14—H14C | 109.5 |
N5—C7—C6 | 109.64 (17) | H14A—C14—H14C | 109.5 |
N5—C7—H7A | 109.7 | H14B—C14—H14C | 109.5 |
C6—C7—H7A | 109.7 | C12—C15—H15A | 109.5 |
N5—C7—H7B | 109.7 | C12—C15—H15B | 109.5 |
C6—C7—H7B | 109.7 | H15A—C15—H15B | 109.5 |
H7A—C7—H7B | 108.2 | C12—C15—H15C | 109.5 |
N4—C8—C10 | 109.89 (15) | H15A—C15—H15C | 109.5 |
N4—C8—C9 | 104.31 (14) | H15B—C15—H15C | 109.5 |
C10—C8—C9 | 108.56 (17) | ||
C3—N3—C1—N5 | 179.69 (17) | C1—N5—C4—C5 | −139.1 (2) |
C3—N3—C1—N1 | 0.3 (3) | C7—N5—C4—C5 | 51.2 (2) |
C4—N5—C1—N3 | 1.9 (3) | C6—O1—C5—C4 | 61.8 (2) |
C7—N5—C1—N3 | 170.86 (17) | N5—C4—C5—O1 | −56.2 (2) |
C4—N5—C1—N1 | −178.61 (17) | C5—O1—C6—C7 | −60.6 (2) |
C7—N5—C1—N1 | −9.7 (3) | C1—N5—C7—C6 | 140.15 (19) |
C2—N1—C1—N3 | 1.7 (3) | C4—N5—C7—C6 | −50.1 (2) |
C2—N1—C1—N5 | −177.68 (17) | O1—C6—C7—N5 | 54.1 (2) |
C3—N2—C2—N1 | 0.7 (3) | C3—N4—C8—C10 | 55.6 (2) |
C3—N2—C2—Cl1 | −178.35 (12) | C3—N4—C8—C9 | 171.8 (2) |
C1—N1—C2—N2 | −2.3 (3) | C3—N4—C8—C11 | −70.1 (2) |
C1—N1—C2—Cl1 | 176.73 (13) | N4—C8—C11—C12 | 167.39 (15) |
C1—N3—C3—N4 | 178.78 (17) | C10—C8—C11—C12 | 45.0 (2) |
C1—N3—C3—N2 | −2.2 (3) | C9—C8—C11—C12 | −79.3 (2) |
C8—N4—C3—N3 | −3.7 (3) | C8—C11—C12—C14 | 48.2 (3) |
C8—N4—C3—N2 | 177.19 (17) | C8—C11—C12—C15 | −76.7 (2) |
C2—N2—C3—N3 | 1.8 (3) | C8—C11—C12—C13 | 167.27 (18) |
C2—N2—C3—N4 | −179.15 (17) |
D—H···A | D—H | H···A | D···A | D—H···A |
N4—H4···O1i | 0.89 (1) | 2.20 (1) | 3.076 (2) | 169 (2) |
Symmetry code: (i) x+1/2, −y+3/2, z+1/2. |
Experimental details
Crystal data | |
Chemical formula | C15H26ClN5O |
Mr | 327.86 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 294 |
a, b, c (Å) | 14.119 (3), 7.4964 (17), 17.083 (4) |
β (°) | 101.939 (4) |
V (Å3) | 1769.0 (7) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 0.23 |
Crystal size (mm) | 0.24 × 0.18 × 0.12 |
Data collection | |
Diffractometer | Bruker SMART 1000 CCD area-detector |
Absorption correction | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 9840, 3618, 2385 |
Rint | 0.035 |
(sin θ/λ)max (Å−1) | 0.632 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.042, 0.114, 1.00 |
No. of reflections | 3618 |
No. of parameters | 208 |
No. of restraints | 1 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.15, −0.22 |
Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1997), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 1997), SHELXTL.
D—H···A | D—H | H···A | D···A | D—H···A |
N4—H4···O1i | 0.891 (9) | 2.197 (10) | 3.076 (2) | 168.9 (17) |
Symmetry code: (i) x+1/2, −y+3/2, z+1/2. |
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The title compound is an important intermediate of hindered light stabilizers (Borzatta & Carrozza, 1991). These compounds containing triazine ring are widely used (Deng et al., 2006). We report here the crystal structure of the title compound (Fig. 1). The triazine ring in the title compound is essentially planar with an r.m.s. deviation from the mean plane of 0.009 Å.