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(Aminophenylmethylene)-propanedioic acid iethyl ester |
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ID: 6709 CAS:97652-62-5 Supplier:SYNCHEM OHG SMILES:c1(ccccc1)/C(=C(\C(=O)OCC)C(=O)OCC)N FORMULA: C14H17NO4
MASS: 263.2891
EXACT MASS: 263.1157580
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8274 0.0000
C 3 1.4310 0.8255 0.0000
C 4 1.6520 1.4312 0.8271 0.0000
C 5 1.4273 1.6525 1.4341 0.8305 0.0000
C 6 0.8249 1.4303 2.1842 2.4769 2.1804 0.0000
C 7 1.4289 2.1845 2.8599 2.9768 2.4719 0.8250
N 8 1.4289 1.6500 2.4755 2.9761 2.8562 0.8250
C 9 1.6500 2.4774 2.9772 2.8603 2.1792 1.4289
C 10 2.1827 2.8592 3.5978 3.7828 3.2969 1.4289
O 11 2.8578 3.5977 4.2888 4.3677 3.7772 2.1827
O 12 2.4750 3.3024 3.7833 3.5985 2.8542 2.1827
O 13 1.4289 2.1854 2.4779 2.1851 1.4252 1.6499
O 14 2.4750 2.9753 3.7818 4.1270 3.7780 1.6501
C 15 0.8250 1.4316 1.6529 1.4313 0.8219 1.4289
C 16 2.1827 2.8606 2.9777 2.4772 1.6467 2.4750
C 17 2.4751 2.9772 2.8610 2.1846 1.4270 2.9746
C 18 3.2999 3.7811 4.5944 4.9519 4.5906 2.4750
C 19 3.7806 4.1250 4.9505 5.4116 5.1497 2.9746
C 7 N 8 C 9 C 10 O 11 O 12
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C 7 0.0000
N 8 1.4290 0.0000
C 9 0.8250 2.1828 0.0000
C 10 0.8250 1.6500 1.4289 0.0000
O 11 1.4289 2.4750 1.6499 0.8250 0.0000
O 12 1.4289 2.8579 0.8250 1.6500 1.4289 0.0000
O 13 1.4289 2.4750 0.8251 2.1827 2.4750 1.4290
O 14 1.4290 1.4290 2.1827 0.8250 1.4289 2.4750
C 15 1.6500 2.1827 1.4290 2.4750 2.9746 2.1828
C 16 2.1827 3.3000 1.4290 2.8579 2.9746 1.6501
C 17 2.8579 3.7807 2.1828 3.5961 3.7807 2.4751
C 18 2.1827 2.1828 2.8578 1.4289 1.6499 2.9745
C 19 2.8579 2.4750 3.5960 2.1827 2.4750 3.7806
O 13 O 14 C 15 C 16 C 17 C 18
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O 13 0.0000
O 14 2.8579 0.0000
C 15 0.8250 2.9746 0.0000
C 16 0.8250 3.5961 1.4290 0.0000
C 17 1.4290 4.2869 1.6501 0.8250 0.0000
C 18 3.5960 0.8249 3.7806 4.2868 5.0183 0.0000
C 19 4.2868 1.4289 4.3655 5.0183 5.7158 0.8250
C 19
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C 19 0.0000
ATOMIC CHARGES
C 1 0.0171812661
C 2 0.0013461871
C 3 0.0000426037
C 4 0.0000010632
C 5 0.0000426037
C 6 0.1016048724
C 7 0.1675913916
N 8 -0.1276240235
C 9 0.3489212995
C 10 0.3489212995
O 11 -0.2446098346
O 12 -0.2446098346
O 13 -0.4452566348
O 14 -0.4452566348
C 15 0.0013461871
C 16 0.2088970994
C 17 0.0512819950
C 18 0.2088970994
C 19 0.0512819950
BOND ANGLES
10 7 9 C2 C2 C2 119.999
7 9 12 C2 C2 O2 120.004
7 9 13 C2 C2 O3 119.993
9 7 10 C2 C2 C2 119.999
7 10 11 C2 C2 O2 119.997
7 10 14 C2 C2 O3 120.008
14 10 11 O3 C2 O2 119.995
13 9 12 O3 C2 O2 120.003
12 9 13 O2 C2 O3 120.003
9 13 16 C2 O3 C3 119.996
2 1 6 Car Car C2 119.911
1 6 7 Car C2 C2 120.001
1 6 8 Car C2 Npl 119.999
11 10 14 O2 C2 O3 119.995
10 14 18 C2 O3 C3 120.005
6 1 2 C2 Car Car 119.911
1 2 3 Car Car Car 119.936
8 6 7 Npl C2 C2 120.001
6 7 9 C2 C2 C2 120.004
6 7 10 C2 C2 C2 119.997
7 6 8 C2 C2 Npl 120.001
TORSION ANGLES
10 7 9 12 0.026
10 7 9 13 179.974
6 7 9 12 179.974
6 7 9 13 0.026
3 4 5 15 0.026
9 7 10 11 0.026
9 7 10 14 179.974
6 7 10 11 179.974
6 7 10 14 0.026
4 5 15 1 0.026
5 15 1 6 179.974
5 15 1 2 0.026
1 2 3 4 0.026
7 9 13 16 179.974
12 9 13 16 0.026
15 1 6 7 0.026
15 1 6 8 179.974
2 1 6 7 179.974
2 1 6 8 0.026
7 10 14 18 179.974
11 10 14 18 0.026
15 1 2 3 0.026
6 1 2 3 179.974
1 6 7 9 0.026
1 6 7 10 179.974
8 6 7 9 179.974
8 6 7 10 0.026
9 13 16 17 179.974
2 3 4 5 0.026
10 14 18 19 179.974
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