Acta Cryst. (2009). E65, o449 [ doi:10.1107/S1600536809003742 ]
In the title compound, C12H15NO6S, the aromatic ring is oriented at dihedral angles of 64.76 (11) and 56.42 (13)° with respect to the planar methyl ester unit and the SO2 group, respectively. The dihedral angle between the SO2 group and the planar methoxycarbonylmethyl group is 50.42 (14)°. Intramolecular C-H
O hydrogen bonding results in the formation of an eight-membered ring. In the crystal structure, intermolecular C-HO hydrogen bonds link the molecules.
For the preparation of the title compound, sodium saccharine (20.5 g, 0.1 mol) and methylchloroacetic acid (10.85 g, 0.1 mol) were dissolved in DMF (50 ml) and refluxed for 1 h, and then ice was added for precipitation. The precipitate (12.8 g, 0.05 mol) was dissolved in methanol (50 ml), and sodium methoxide (5.4 g, 0.1 mol) was added, and then refluxed for 3 h. The volume was reduced to half by evaporation. Then, HCl was added on cooling and left overnight in refrigerator, which was then recrystallized from absolute ethanol.
H atoms were positioned geometrically, with C-H = 0.93, 0.96 and 0.97 Å for aromatic, methyl and methylene group and constrained to ride on their parent atoms with Uiso(H) = xUeq(C), where x = 1.5 for methyl H, and x = 1.2 for all other H atoms.
Data collection: APEX2 (Bruker, 2007); cell refinement: APEX2 (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003); software used to prepare material for publication: WinGX (Farrugia, 1999) and PLATON (Spek, 2003).
![[Figure 1]](./hk2618fig1thm.gif)
| Fig. 1. The molecular structure of the title molecule, with the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level. Hydrogen bond is shown as dotted line. |
![[Figure 2]](./hk2618fig2thm.gif)
| Fig. 2. A partial packing diagram of the title compound. Hydrogen bonds are shown as dashed lines. |
| C12H15NO6S | F(000) = 632 |
| Mr = 301.31 | Dx = 1.398 Mg m−3 |
| Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
| Hall symbol: P 2ac 2ab | Cell parameters from 3558 reflections |
| a = 8.5830 (3) Å | θ = 2.2–28.3° |
| b = 9.0966 (3) Å | µ = 0.25 mm−1 |
| c = 18.3329 (7) Å | T = 296 K |
| V = 1431.36 (9) Å3 | Prism, colorless |
| Z = 4 | 0.22 × 0.18 × 0.15 mm |
| Bruker Kappa APEXII CCD diffractometer | 3558 independent reflections |
| Radiation source: fine-focus sealed tube | 2513 reflections with I > 2σ(I) |
| graphite | Rint = 0.039 |
| Detector resolution: 7.40 pixels mm-1 | θmax = 28.3°, θmin = 2.2° |
| ω scans | h = −11→7 |
| Absorption correction: multi-scan (SADABS; Bruker, 2005) | k = −12→10 |
| Tmin = 0.942, Tmax = 0.965 | l = −24→24 |
| 16627 measured reflections |
| 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)] = 0.040 | H-atom parameters constrained |
| wR(F2) = 0.098 | w = 1/[σ2(Fo2) + (0.0476P)2 + 0.0688P] where P = (Fo2 + 2Fc2)/3 |
| S = 1.01 | (Δ/σ)max < 0.001 |
| 3558 reflections | Δρmax = 0.16 e Å−3 |
| 184 parameters | Δρmin = −0.24 e Å−3 |
| 0 restraints | Absolute structure: Flack (1983), 1509 Friedel pairs |
| Primary atom site location: structure-invariant direct methods | Flack parameter: 0.12 (8) |
| C12H15NO6S | V = 1431.36 (9) Å3 |
| Mr = 301.31 | Z = 4 |
| Orthorhombic, P212121 | Mo Kα radiation |
| a = 8.5830 (3) Å | µ = 0.25 mm−1 |
| b = 9.0966 (3) Å | T = 296 K |
| c = 18.3329 (7) Å | 0.22 × 0.18 × 0.15 mm |
| Bruker Kappa APEXII CCD diffractometer | 3558 independent reflections |
| Absorption correction: multi-scan (SADABS; Bruker, 2005) | 2513 reflections with I > 2σ(I) |
| Tmin = 0.942, Tmax = 0.965 | Rint = 0.039 |
| 16627 measured reflections | θmax = 28.3° |
| R[F2 > 2σ(F2)] = 0.040 | H-atom parameters constrained |
| wR(F2) = 0.098 | Δρmax = 0.16 e Å−3 |
| S = 1.01 | Δρmin = −0.24 e Å−3 |
| 3558 reflections | Absolute structure: Flack (1983), 1509 Friedel pairs |
| 184 parameters | Flack parameter: 0.12 (8) |
| 0 restraints |
Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles |
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 | ||
| S1 | 0.48790 (6) | 0.03278 (6) | 0.16077 (3) | 0.0454 (2) | |
| O1 | 0.78607 (18) | 0.0316 (2) | 0.03285 (9) | 0.0594 (6) | |
| O2 | 0.8987 (2) | −0.15351 (18) | 0.09228 (8) | 0.0578 (6) | |
| O3 | 0.5106 (2) | −0.09093 (17) | 0.11432 (8) | 0.0528 (5) | |
| O4 | 0.3864 (2) | 0.0227 (2) | 0.22151 (9) | 0.0730 (7) | |
| O5 | 0.1989 (2) | 0.0586 (2) | 0.01831 (11) | 0.0744 (8) | |
| O6 | 0.3568 (3) | 0.0937 (2) | −0.07700 (10) | 0.0802 (8) | |
| N1 | 0.4279 (2) | 0.1681 (2) | 0.11144 (10) | 0.0534 (7) | |
| C1 | 0.6735 (3) | 0.0822 (2) | 0.19630 (11) | 0.0437 (7) | |
| C2 | 0.6751 (3) | 0.1563 (3) | 0.26251 (12) | 0.0581 (8) | |
| C3 | 0.8149 (4) | 0.1958 (3) | 0.29366 (16) | 0.0783 (11) | |
| C4 | 0.9518 (4) | 0.1598 (3) | 0.26066 (17) | 0.0883 (12) | |
| C5 | 0.9524 (3) | 0.0831 (3) | 0.19607 (15) | 0.0705 (10) | |
| C6 | 0.8129 (3) | 0.0454 (2) | 0.16210 (12) | 0.0453 (7) | |
| C7 | 0.8263 (2) | −0.0253 (3) | 0.08873 (12) | 0.0451 (7) | |
| C8 | 0.9334 (3) | −0.2224 (3) | 0.02298 (14) | 0.0691 (10) | |
| C9 | 0.4512 (3) | 0.1665 (3) | 0.03348 (12) | 0.0551 (8) | |
| C10 | 0.3184 (3) | 0.0993 (3) | −0.00666 (13) | 0.0524 (8) | |
| C11 | 0.3366 (4) | 0.2883 (3) | 0.14377 (16) | 0.0815 (11) | |
| C12 | 0.2408 (5) | 0.0357 (5) | −0.12639 (17) | 0.1163 (16) | |
| H2 | 0.58187 | 0.17913 | 0.28577 | 0.0698* | |
| H3 | 0.81583 | 0.24736 | 0.33747 | 0.0940* | |
| H4 | 1.04565 | 0.18742 | 0.28200 | 0.1058* | |
| H5 | 1.04666 | 0.05609 | 0.17491 | 0.0846* | |
| H8A | 0.83789 | −0.24343 | −0.00223 | 0.1037* | |
| H8B | 0.98933 | −0.31225 | 0.03123 | 0.1037* | |
| H8C | 0.99584 | −0.15722 | −0.00600 | 0.1037* | |
| H9A | 0.54547 | 0.11201 | 0.02250 | 0.0661* | |
| H9B | 0.46577 | 0.26658 | 0.01653 | 0.0661* | |
| H11A | 0.37475 | 0.38079 | 0.12602 | 0.1224* | |
| H11B | 0.34631 | 0.28520 | 0.19591 | 0.1224* | |
| H11C | 0.22901 | 0.27731 | 0.13049 | 0.1224* | |
| H12A | 0.21196 | −0.06164 | −0.11128 | 0.1744* | |
| H12B | 0.28284 | 0.03215 | −0.17488 | 0.1744* | |
| H12C | 0.15056 | 0.09800 | −0.12580 | 0.1744* |
| U11 | U22 | U33 | U12 | U13 | U23 | |
| S1 | 0.0541 (3) | 0.0436 (3) | 0.0386 (3) | −0.0130 (3) | 0.0029 (3) | −0.0013 (3) |
| O1 | 0.0599 (9) | 0.0687 (12) | 0.0497 (9) | 0.0096 (9) | 0.0026 (8) | 0.0119 (9) |
| O2 | 0.0758 (11) | 0.0440 (10) | 0.0535 (10) | 0.0095 (9) | −0.0038 (8) | −0.0040 (8) |
| O3 | 0.0687 (10) | 0.0402 (8) | 0.0495 (8) | −0.0140 (8) | −0.0024 (9) | −0.0063 (7) |
| O4 | 0.0796 (11) | 0.0836 (13) | 0.0558 (10) | −0.0252 (11) | 0.0226 (9) | −0.0036 (10) |
| O5 | 0.0505 (10) | 0.0879 (16) | 0.0849 (13) | −0.0031 (10) | −0.0139 (10) | −0.0223 (12) |
| O6 | 0.1054 (14) | 0.0852 (14) | 0.0501 (11) | 0.0268 (12) | −0.0149 (10) | −0.0049 (10) |
| N1 | 0.0599 (11) | 0.0491 (12) | 0.0511 (11) | 0.0039 (9) | −0.0131 (9) | −0.0068 (10) |
| C1 | 0.0611 (13) | 0.0340 (12) | 0.0360 (11) | −0.0023 (10) | −0.0100 (10) | 0.0024 (9) |
| C2 | 0.0782 (16) | 0.0507 (15) | 0.0455 (13) | 0.0060 (14) | −0.0108 (12) | −0.0074 (12) |
| C3 | 0.100 (2) | 0.069 (2) | 0.0658 (18) | 0.0140 (18) | −0.0382 (17) | −0.0274 (15) |
| C4 | 0.084 (2) | 0.077 (2) | 0.104 (2) | 0.0090 (17) | −0.0509 (18) | −0.0333 (19) |
| C5 | 0.0603 (15) | 0.0640 (18) | 0.0873 (19) | 0.0066 (13) | −0.0235 (14) | −0.0177 (15) |
| C6 | 0.0534 (11) | 0.0350 (13) | 0.0476 (12) | 0.0020 (10) | −0.0107 (11) | −0.0001 (11) |
| C7 | 0.0418 (11) | 0.0428 (13) | 0.0506 (13) | −0.0012 (10) | −0.0020 (10) | 0.0018 (11) |
| C8 | 0.0825 (18) | 0.0591 (18) | 0.0657 (16) | 0.0050 (14) | 0.0069 (14) | −0.0177 (14) |
| C9 | 0.0541 (13) | 0.0553 (16) | 0.0559 (14) | −0.0002 (11) | −0.0089 (11) | 0.0131 (12) |
| C10 | 0.0553 (14) | 0.0493 (14) | 0.0526 (15) | 0.0177 (12) | −0.0147 (12) | −0.0042 (12) |
| C11 | 0.0798 (19) | 0.0618 (19) | 0.103 (2) | 0.0132 (16) | −0.0086 (17) | −0.0203 (17) |
| C12 | 0.148 (3) | 0.124 (3) | 0.077 (2) | 0.057 (3) | −0.064 (2) | −0.044 (2) |
| S1—O3 | 1.4246 (16) | C6—C7 | 1.495 (3) |
| S1—O4 | 1.4168 (18) | C9—C10 | 1.488 (4) |
| S1—N1 | 1.6119 (19) | C2—H2 | 0.9300 |
| S1—C1 | 1.779 (3) | C3—H3 | 0.9300 |
| O1—C7 | 1.199 (3) | C4—H4 | 0.9300 |
| O2—C7 | 1.323 (3) | C5—H5 | 0.9300 |
| O2—C8 | 1.448 (3) | C8—H8A | 0.9600 |
| O5—C10 | 1.183 (3) | C8—H8B | 0.9600 |
| O6—C10 | 1.332 (3) | C8—H8C | 0.9600 |
| O6—C12 | 1.446 (4) | C9—H9A | 0.9700 |
| N1—C9 | 1.443 (3) | C9—H9B | 0.9700 |
| N1—C11 | 1.470 (3) | C11—H11A | 0.9600 |
| C1—C2 | 1.389 (3) | C11—H11B | 0.9600 |
| C1—C6 | 1.392 (3) | C11—H11C | 0.9600 |
| C2—C3 | 1.377 (4) | C12—H12A | 0.9600 |
| C3—C4 | 1.362 (5) | C12—H12B | 0.9600 |
| C4—C5 | 1.374 (4) | C12—H12C | 0.9600 |
| C5—C6 | 1.393 (4) | ||
| S1···O1 | 3.4712 (17) | C9···O1 | 3.125 (3) |
| O1···S1 | 3.4712 (17) | C9···O1v | 3.321 (3) |
| O1···O3 | 3.011 (2) | C9···O5i | 3.417 (3) |
| O1···C9 | 3.125 (3) | C10···O3 | 3.261 (3) |
| O1···C9i | 3.321 (3) | C10···C8ii | 3.580 (4) |
| O1···C10i | 3.403 (3) | C10···O1v | 3.403 (3) |
| O3···O1 | 3.011 (2) | C11···O5 | 3.325 (3) |
| O3···C8ii | 3.108 (3) | C12···O4x | 3.041 (4) |
| O3···C7 | 2.814 (2) | C7···H9A | 2.9700 |
| O3···C10 | 3.261 (3) | C10···H11C | 3.0900 |
| O4···C12iii | 3.041 (4) | C10···H8Bii | 3.0300 |
| O4···C2iv | 3.387 (3) | C11···H12Ci | 2.9100 |
| O5···N1 | 2.788 (3) | H2···O4 | 2.5000 |
| O5···C11 | 3.325 (3) | H2···O3viii | 2.8900 |
| O5···C9v | 3.417 (3) | H3···O2xi | 2.9100 |
| O1···H8C | 2.5900 | H4···O2xi | 2.7600 |
| O1···H9Bi | 2.5600 | H5···O2 | 2.7500 |
| O1···H8A | 2.6200 | H8A···O1 | 2.6200 |
| O1···H9A | 2.2000 | H8B···O3ix | 2.8200 |
| O2···H4vi | 2.7600 | H8B···C10ix | 3.0300 |
| O2···H5 | 2.7500 | H8C···O1 | 2.5900 |
| O2···H3vi | 2.9100 | H8C···O5xii | 2.6600 |
| O3···H2iv | 2.8900 | H9A···O1 | 2.2000 |
| O3···H8Bii | 2.8200 | H9A···O3 | 2.5200 |
| O3···H9A | 2.5200 | H9A···C7 | 2.9700 |
| O4···H2 | 2.5000 | H9B···H11A | 2.3900 |
| O4···H11B | 2.4600 | H9B···O1v | 2.5600 |
| O4···H12Biii | 2.4400 | H9B···O5i | 2.6300 |
| O5···H8Cvii | 2.6600 | H11A···H9B | 2.3900 |
| O5···H12A | 2.6200 | H11A···H12Ci | 2.3800 |
| O5···H12C | 2.7000 | H11B···O4 | 2.4600 |
| O5···H11C | 2.8700 | H11C···O5 | 2.8700 |
| O5···H9Bv | 2.6300 | H11C···C10 | 3.0900 |
| N1···O5 | 2.788 (3) | H12A···O5 | 2.6200 |
| N1···H12Ci | 2.8700 | H12B···O4x | 2.4400 |
| C2···O4viii | 3.387 (3) | H12C···O5 | 2.7000 |
| C7···O3 | 2.814 (2) | H12C···N1v | 2.8700 |
| C8···O3ix | 3.108 (3) | H12C···C11v | 2.9100 |
| C8···C10ix | 3.580 (4) | H12C···H11Av | 2.3800 |
| O3—S1—O4 | 120.18 (10) | C2—C3—H3 | 120.00 |
| O3—S1—N1 | 108.15 (10) | C4—C3—H3 | 120.00 |
| O3—S1—C1 | 107.22 (10) | C3—C4—H4 | 120.00 |
| O4—S1—N1 | 107.09 (10) | C5—C4—H4 | 120.00 |
| O4—S1—C1 | 106.21 (10) | C4—C5—H5 | 120.00 |
| N1—S1—C1 | 107.37 (9) | C6—C5—H5 | 120.00 |
| C7—O2—C8 | 115.79 (18) | O2—C8—H8A | 109.00 |
| C10—O6—C12 | 116.7 (3) | O2—C8—H8B | 109.00 |
| S1—N1—C9 | 120.24 (16) | O2—C8—H8C | 109.00 |
| S1—N1—C11 | 120.81 (16) | H8A—C8—H8B | 109.00 |
| C9—N1—C11 | 118.7 (2) | H8A—C8—H8C | 109.00 |
| S1—C1—C2 | 116.85 (19) | H8B—C8—H8C | 110.00 |
| S1—C1—C6 | 122.97 (16) | N1—C9—H9A | 109.00 |
| C2—C1—C6 | 120.1 (2) | N1—C9—H9B | 109.00 |
| C1—C2—C3 | 119.9 (2) | C10—C9—H9A | 109.00 |
| C2—C3—C4 | 120.3 (3) | C10—C9—H9B | 109.00 |
| C3—C4—C5 | 120.5 (3) | H9A—C9—H9B | 108.00 |
| C4—C5—C6 | 120.5 (3) | N1—C11—H11A | 109.00 |
| C1—C6—C5 | 118.6 (2) | N1—C11—H11B | 109.00 |
| C1—C6—C7 | 125.1 (2) | N1—C11—H11C | 109.00 |
| C5—C6—C7 | 116.2 (2) | H11A—C11—H11B | 109.00 |
| O1—C7—O2 | 123.9 (2) | H11A—C11—H11C | 109.00 |
| O1—C7—C6 | 124.1 (2) | H11B—C11—H11C | 109.00 |
| O2—C7—C6 | 111.78 (18) | O6—C12—H12A | 109.00 |
| N1—C9—C10 | 112.8 (2) | O6—C12—H12B | 109.00 |
| O5—C10—O6 | 125.3 (2) | O6—C12—H12C | 109.00 |
| O5—C10—C9 | 127.0 (2) | H12A—C12—H12B | 109.00 |
| O6—C10—C9 | 107.8 (2) | H12A—C12—H12C | 109.00 |
| C1—C2—H2 | 120.00 | H12B—C12—H12C | 109.00 |
| C3—C2—H2 | 120.00 | ||
| O3—S1—N1—C9 | −19.1 (2) | S1—C1—C2—C3 | 179.0 (2) |
| O3—S1—N1—C11 | 155.37 (19) | C6—C1—C2—C3 | 1.2 (3) |
| O4—S1—N1—C9 | −149.96 (17) | S1—C1—C6—C5 | −176.98 (17) |
| O4—S1—N1—C11 | 24.5 (2) | S1—C1—C6—C7 | 6.6 (3) |
| C1—S1—N1—C9 | 96.32 (18) | C2—C1—C6—C5 | 0.7 (3) |
| C1—S1—N1—C11 | −89.2 (2) | C2—C1—C6—C7 | −175.8 (2) |
| O3—S1—C1—C2 | −154.78 (17) | C1—C2—C3—C4 | −1.4 (4) |
| O3—S1—C1—C6 | 22.94 (19) | C2—C3—C4—C5 | −0.3 (4) |
| O4—S1—C1—C2 | −25.1 (2) | C3—C4—C5—C6 | 2.2 (4) |
| O4—S1—C1—C6 | 152.60 (17) | C4—C5—C6—C1 | −2.4 (4) |
| N1—S1—C1—C2 | 89.20 (19) | C4—C5—C6—C7 | 174.4 (2) |
| N1—S1—C1—C6 | −93.09 (18) | C1—C6—C7—O1 | 64.8 (3) |
| C8—O2—C7—O1 | 2.1 (3) | C1—C6—C7—O2 | −120.0 (2) |
| C8—O2—C7—C6 | −173.08 (19) | C5—C6—C7—O1 | −111.8 (2) |
| C12—O6—C10—O5 | 1.3 (4) | C5—C6—C7—O2 | 63.4 (3) |
| C12—O6—C10—C9 | −178.1 (3) | N1—C9—C10—O5 | 5.0 (4) |
| S1—N1—C9—C10 | 91.0 (2) | N1—C9—C10—O6 | −175.5 (2) |
| C11—N1—C9—C10 | −83.6 (3) |
| Symmetry codes: (i) x+1/2, −y+1/2, −z; (ii) x−1/2, −y−1/2, −z; (iii) −x+1/2, −y, z+1/2; (iv) −x+1, y−1/2, −z+1/2; (v) x−1/2, −y+1/2, −z; (vi) −x+2, y−1/2, −z+1/2; (vii) x−1, y, z; (viii) −x+1, y+1/2, −z+1/2; (ix) x+1/2, −y−1/2, −z; (x) −x+1/2, −y, z−1/2; (xi) −x+2, y+1/2, −z+1/2; (xii) x+1, y, z. |
| D—H···A | D—H | H···A | D···A | D—H···A |
| C9—H9A···O1 | 0.97 | 2.20 | 3.125 (3) | 159 |
| C9—H9B···O1v | 0.97 | 2.56 | 3.321 (3) | 135 |
| C12—H12B···O4x | 0.96 | 2.44 | 3.041 (4) | 120 |
| Symmetry codes: (v) x−1/2, −y+1/2, −z; (x) −x+1/2, −y, z−1/2. |
| D—H···A | D—H | H···A | D···A | D—H···A |
| C9—H9A···O1 | 0.97 | 2.20 | 3.125 (3) | 159 |
| C9—H9B···O1i | 0.97 | 2.56 | 3.321 (3) | 135 |
| C12—H12B···O4ii | 0.96 | 2.44 | 3.041 (4) | 120 |
| Symmetry codes: (i) x−1/2, −y+1/2, −z; (ii) −x+1/2, −y, z−1/2. |
NA gratefully acknowledges the Higher Education Commission, Islamabad, Pakistan, for providing his Scholarship under the Indigenous PhD Program (PIN 042–120599-PS2–156).
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Sulfonamides are a class of compounds, which find wide applications in medicinal chemistry (Hanson et al., 1999). Cyclic sulfonamides (benzothiazine) have biological activities such as lipoxygenase inhibition, and they are used as drugs for heart diseases. We are engaged in the syntheses of various derivatives of benzothiazine molecule (Arshad et al., 2008; Shafiq et al., 20082008a,b). We report herein the crystal structure of the title compound, (I), which is used as an intermediate for further syntheses.
In the molecule of the title compound, (I), (Fig. 1), the coordination around the S atom is a distorted tetrahedral. The crystal structure of methyl 2-(4-methoxypyrimidin-2-ylcarbamoylsulfamoyl)benzoate, (II) (Ma et al., 2003) has been reported, which also has a sulfamoylbenzoate moiety. In (I), the benzene ring A (C1-C6) is oriented with respect to the planar methyl ester moiety (O1/O2/C7/C8) and SO2 group at dihedral angles of 64.76 (11)° and 56.42 (13)°, respectively. The dihedral angle between SO2 moiety and the planar methoxycarbonylmethyl group (O5/O6/N1/C9/C10/C12) is 50.42 (14)°. Intramolecular C—H···O hydrogen bonding (Table 1) results in the formation of an eight-membered ring (S1/O1/N1/C1/C6/C7/C9/H9A).
In the crystal structure, intermolecular C—H···O hydrogen bonds (Table 1) link the molecules (Fig. 2), in which they may be effective in the stabilization of the structure.