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Information card for entry 7249755
Preview
| Coordinates | 7249755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Indolizine |
|---|---|
| Chemical name | diethyl 3-(4-chlorobenzoyl)-7-methoxyindolizine-1,2-dicarboxylate |
| Formula | C22 H20 Cl N O6 |
| Calculated formula | C22 H20 Cl N O6 |
| Title of publication | Structural analysis, in vitro anti-tubercular activities, and in silico ADMET evaluation of ethyl 7-methoxy-3-(4-substituted benzoyl)indolizine-1-carboxylates |
| Authors of publication | Nagdeve, Rahul D.; Thakur, Jyoti Swarup; Chandrashekharappa, Sandeep; Mondal, Pradip Kumar; Deb, Pran Kishore; Polentarutti, Maurizio; Bairagi, Keshab M.; Rakshit, Gourav; Alwassil, Osama I.; Pillay, Melendhran; Venugopala, Katharigatta N.; Nayak, Susanta K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2025 |
| Journal volume | 27 |
| Journal issue | 12 |
| Pages of publication | 1707 - 1721 |
| a | 9.55 ± 0.0019 Å |
| b | 11.38 ± 0.002 Å |
| c | 11.47 ± 0.002 Å |
| α | 95.07 ± 0.03° |
| β | 112.65 ± 0.03° |
| γ | 113.02 ± 0.03° |
| Cell volume | 1016 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298869 (current) | 2025-04-05 | cif/ Updating files of 7249753, 7249754, 7249755, 7249756, 7249757, 7249758, 7249759 Original log message: Adding full bibliography for 7249753--7249759.cif. |
7249755.cif |
| 297247 | 2025-01-10 | cif/ Adding structures of 7249753, 7249754, 7249755, 7249756, 7249757, 7249758, 7249759 via cif-deposit CGI script. |
7249755.cif |
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Users of the data should acknowledge the original authors of the
structural data.