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Information card for entry 4512655
Preview
| Coordinates | 4512655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H30 N4 O2 |
|---|---|
| Calculated formula | C35 H30 N4 O2 |
| Title of publication | Design and Synthesis of 2-Pyridone Based Flexible Dimers and Their Conformational Study through X-ray Diffraction and Density Functional Theory: Perspective of Cyclooxygenase-2 Inhibition |
| Authors of publication | Rai, Sunil K.; Khanam, Shaziya; Khanna, Ranjana S.; Tewari, Ashish K. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 1430 |
| a | 19.18 ± 0.003 Å |
| b | 7.9406 ± 0.0011 Å |
| c | 20.324 ± 0.002 Å |
| α | 90° |
| β | 107.147 ± 0.013° |
| γ | 90° |
| Cell volume | 2957.8 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1401 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4512655.cif |
| 134756 | 2015-04-04 | cif/ Updating files of 4512653, 4512654, 4512655 Original log message: Adding full bibliography for 4512653--4512655.cif. |
4512655.cif |
| 131197 | 2015-02-06 | cif/ Adding structures of 4512653, 4512654, 4512655 via cif-deposit CGI script. |
4512655.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.