Research Article
Crystal Structure, Spectroscopy, SEM Analysis, and Computational Studies of N-(1,3-Dioxoisoindolin-2yl)benzamide
Table 3
Selected molecular parameters of C15H10N2O3.
| | XRD | DFT | HF |
| Bond lengths (Å) | | | | N1-N2 | 1.381() | 1.3716 | 1.359 | C8-N1 | 1.397() | 1.4184 | 1.3968 | C7-N1 | 1.402() | 1.4184 | 1.3973 | C9-O3 | 1.225() | 1.2201 | 1.194 | C9-N2 | 1.354() | 1.3971 | 1.3799 | C7-O1 | 1.195() | 1.2101 | 1.1838 | C5-C6 | 1.371() | 1.3888 | 1.3785 | C1-C6 | 1.379() | 1.3995 | 1.383 | C6-C7 | 1.486() | 1.4913 | 1.4912 | C10-C11 | 1.374() | 1.4038 | 1.3912 | C10-C15 | 1.389() | 1.4028 | 1.3912 | C9-C10 | 1.486() | 1.4955 | 1.4949 | C1-C2 | 1.382() | 1.389 | 1.3787 | C1-C8 | 1.480() | 1.4889 | 1.4889 | C8-O2 | 1.202() | 1.2117 | 1.1854 | C4-C5 | 1.385() | 1.4019 | 1.3913 | C2-C3 | 1.388() | 1.4019 | 1.3912 | C3-C4 | 1.367() | 1.4024 | 1.3923 | C12-C13 | 1.373() | 1.3976 | 1.3866 | Bond angle (°) | | | | N2-N1-C8 | 123.27() | 122.915 | 122.7014 | N2-N1-C7 | 123.00() | 122.5233 | 122.2112 | C8-N1-C7 | 113.62() | 112.7771 | 113.1504 | C9-N2-N1 | 119.45() | 118.2369 | 117.9273 | C5-C6-C1 | 121.4() | 121.4357 | 121.6391 | O1-C7-N1 | 125.0() | 125.6323 | 125.962 | O1-C7-C6 | 131.0() | 129.8207 | 129.4085 | N1-C7-C6 | 104.01() | 104.542 | 104.6243 | O3-C9-N2 | 121.3() | 121.3245 | 121.529 | O3-C9-C10 | 123.18() | 123.7278 | 123.3337 | N2-C9-C10 | 115.51() | 114.9366 | 115.1286 | C6-C1-C8 | 108.91() | 108.7184 | 108.4288 | O2-C8-N1 | 125.0() | 124.8665 | 125.1344 | O2-C8-C1 | 130.6() | 130.2991 | 129.9333 | N1-C8-C1 | 104.45() | 104.8099 | 104.9055 | Torsion angle (°) | | | | C8-N1-N2-C9 | −91.2() | −74.3417 | −72.6382 | C7-N1-N2-C9 | 84.7() | 89.3365 | 90.4325 | O1-C7-N1-N2 | 3.4() | 11.5618 | 11.8452 | O1-C7-N1-C8 | 179.7() | 176.7365 | 176.3893 | C6-C7-N1-N2 | −176.97() | −169.1879 | −168.9236 | O3-C9-N2-N1 | 0.5() | −6.5549 | −6.4589 | C10-C9-N2-N1 | 179.68() | 174.6203 | 174.5823 | O2-C8-N1-N2 | −1.6() | −12.4385 | −12.8859 | O2-C8-N1-C7 | −177.9() | −177.5464 | −177.3435 | C1-C8-N1-N2 | 177.86() | 169.2046 | 168.8411 |
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