Information card for entry 4508161
| Formula |
C38 H31 F2 N5 O6 S |
| Calculated formula |
C38 H31 F2 N5 O6 S |
| SMILES |
c1ccccc1c1c[nH]c2c1c(cc[nH+]2)Oc1c(cc(cc1)NC(=O)C1C(=O)N(N(C=1C)C)c1ccc(cc1)F)F.S(=O)(=O)([O-])c1ccc(cc1)C |
| Title of publication |
Multicomponent System of NPS-1034, an Orally Administered Lung Cancer Drug Candidate, with Sulfonic Acids and Solid State Characterization |
| Authors of publication |
Lee, Jangmi; Park, Suzie; Yoon, Seon-Joo; Jung, Yong Woo; Byun, Youngjoo; Yuk, Soon Hong; Jeon, Min Keyong; Kang, Sung Kwon; Lee, Eun Hee |
| Journal of publication |
Crystal Growth & Design |
| Year of publication |
2013 |
| Journal volume |
13 |
| Journal issue |
9 |
| Pages of publication |
3958 |
| a |
11.0899 ± 0.0005 Å |
| b |
11.6508 ± 0.0006 Å |
| c |
13.0881 ± 0.0006 Å |
| α |
99.603 ± 0.003° |
| β |
92.085 ± 0.001° |
| γ |
92.889 ± 0.001° |
| Cell volume |
1663.52 ± 0.14 Å3 |
| Cell temperature |
296 ± 2 K |
| Ambient diffraction temperature |
296 ± 2 K |
| Number of distinct elements |
6 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.062 |
| Residual factor for significantly intense reflections |
0.0421 |
| Weighted residual factors for significantly intense reflections |
0.1012 |
| Weighted residual factors for all reflections included in the refinement |
0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.033 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/4508161.html
