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Information card for entry 4508161
Preview
| Coordinates | 4508161.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508161.cif |
| 179617 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81. |
4508161.cif |
| 88867 | 2013-10-09 | cif/ Adding structures of 4508161 via cif-deposit CGI script. |
4508161.cif |
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Users of the data should acknowledge the original authors of the
structural data.