|
Dibenzyl Phosphite |
|
|
|
ID: B184440 CAS:17176-77-1 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:P(=O)(OCc1ccccc1)OCc1ccccc1 FORMULA: C14H15O3P
MASS: 262.2409
EXACT MASS: 262.0758810
INTERATOMIC DISTANCES
P 1 O 2 O 3 O 4 C 5 C 6
------------------------------------------------------------------
P 1 0.0000
O 2 0.7458 0.0000
O 3 0.7396 0.7411 0.0000
O 4 0.7370 1.4351 1.0532 0.0000
C 5 1.2873 0.7396 0.7458 1.7832 0.0000
C 6 1.2793 2.0250 1.7773 0.7396 2.4854 0.0000
C 7 1.9588 2.6959 2.3164 1.2833 3.0578 0.7468
C 8 1.9655 1.4829 1.2894 2.3241 0.7432 3.0591
C 9 2.2260 1.9620 1.4864 2.3557 1.2875 3.0851
C 10 2.5695 1.9592 1.9632 3.0151 1.2822 3.7396
C 11 2.5667 3.3125 3.0127 1.9612 3.7436 1.2875
C 12 2.2171 2.8901 2.3460 1.4801 3.0813 1.2864
C 13 3.2318 2.6696 2.5695 3.5989 1.9592 4.3361
C 14 3.2242 3.9666 3.5901 2.5625 4.3337 1.9604
C 15 2.9603 3.6278 3.0586 2.2233 3.7823 1.9673
C 16 2.9692 2.6752 2.2296 3.0703 1.9661 3.7887
C 17 3.4042 2.9692 2.6813 3.6276 2.2296 4.3629
C 18 3.3878 4.1014 3.6090 2.6665 4.3501 2.2233
H 19 0.7417 1.0489 1.4293 1.2771 1.7739 1.4724
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 3.5404 0.0000
C 9 3.4250 0.7447 0.0000
C 10 4.2563 0.7375 1.2848 0.0000
C 11 0.7432 4.2616 4.1673 4.9686 0.0000
C 12 0.7375 3.4253 3.1585 4.1618 1.2843 0.0000
C 13 4.7896 1.2801 1.4834 0.7396 5.5200 4.6048
C 14 1.2792 4.7886 4.6025 5.5135 0.7375 1.4787
C 15 1.2843 4.0674 3.7185 4.8043 1.4875 0.7432
C 16 4.0707 1.2875 0.7432 1.4853 4.8134 3.7242
C 17 4.7135 1.4864 1.2894 1.2876 5.4561 4.4184
C 18 1.4766 4.7033 4.4063 5.4402 1.2822 1.2792
H 19 2.2192 2.5109 2.8904 3.0063 2.6683 2.6641
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 6.0156 0.0000
C 15 5.1931 1.2859 0.0000
C 16 1.2870 5.1950 4.2096 0.0000
C 17 0.7442 5.8773 4.9329 0.7458 0.0000
C 18 5.8684 0.7417 0.7396 4.9263 5.6417 0.0000
H 19 3.7183 3.3878 3.3914 3.6287 3.9917 3.6958
H 19
-----------
H 19 0.0000
ATOMIC CHARGES
P 1 0.3232071011
O 2 -0.2617769893
O 3 -0.2916308330
O 4 -0.2916308330
C 5 0.1775451822
C 6 0.1775451822
C 7 0.0077674862
C 8 0.0077674862
C 9 -0.0018391439
C 10 -0.0018391439
C 11 -0.0018391439
C 12 -0.0018391439
C 13 -0.0002448909
C 14 -0.0002448909
C 15 -0.0002448909
C 16 -0.0002448909
C 17 -0.0000180778
C 18 -0.0000180778
H 19 0.1595785123
BOND ANGLES
18 14 11 Car Car Car 120.184
14 11 7 Car Car Car 119.514
17 16 9 Car Car Car 119.979
16 9 8 Car Car Car 119.835
11 14 18 Car Car Car 120.184
14 18 15 Car Car Car 120.466
9 16 17 Car Car Car 119.979
16 17 13 Car Car Car 119.471
TORSION ANGLES
5 3 1 2 0.026
5 3 1 4 179.974
5 3 1 19 0.026
6 4 1 2 179.974
6 4 1 3 179.974
6 4 1 19 0.026
8 5 3 1 179.974
7 6 4 1 179.974
11 7 6 4 179.974
12 7 6 4 0.026
9 8 5 3 0.026
10 8 5 3 179.974
16 9 8 5 179.974
16 9 8 10 0.026
13 10 8 5 179.974
13 10 8 9 0.026
14 11 7 6 179.974
14 11 7 12 0.026
15 12 7 6 179.974
15 12 7 11 0.026
17 13 10 8 0.026
18 14 11 7 0.026
18 15 12 7 0.026
17 16 9 8 0.026
16 17 13 10 0.026
14 18 15 12 0.026
11 14 18 15 0.026
9 16 17 13 0.026
|