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Information card for entry 1550116
Preview
| Coordinates | 1550116.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Naftopidil_Benzoic acid_2, 3-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy |
|---|---|
| Formula | C31 H34 N2 O6.4 |
| Calculated formula | C31 H34 N2 O6.4 |
| SMILES | Oc1c(O)ccc(O)c1C(=O)[O-].O(C)c1ccccc1N1CC[NH+](CC1)CC(O)COc1cccc2ccccc12 |
| Title of publication | Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals |
| Authors of publication | Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini |
| Journal of publication | IUCrJ |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 6 |
| a | 11.41 ± 0.004 Å |
| b | 17.772 ± 0.006 Å |
| c | 13.55 ± 0.005 Å |
| α | 90° |
| β | 95.891 ± 0.019° |
| γ | 90° |
| Cell volume | 2733.1 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.0753 |
| Weighted residual factors for significantly intense reflections | 0.1535 |
| Weighted residual factors for all reflections included in the refinement | 0.1627 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1550116.cif |
| 211663 | 2018-10-26 | cif/ Adding structures of 1550099, 1550100, 1550101, 1550102, 1550103, 1550104, 1550105, 1550106, 1550107, 1550108, 1550109, 1550110, 1550111, 1550112, 1550113, 1550114, 1550115, 1550116, 1550117, 1550118, 1550119, 1550120, 1550121, 1550122, 1550123, 1550124 via cif-deposit CGI script. |
1550116.cif |
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Users of the data should acknowledge the original authors of the
structural data.