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Information card for entry 4027563
Preview
| Coordinates | 4027563.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C24 H18 I N O3 |
|---|---|
| Calculated formula | C24 H18 I N O3 |
| SMILES | Cc1ccc(cc1)c1c(c(c2c(C=O)cccn12)C(=O)c1ccc(cc1)OC)I |
| Title of publication | Site-Selective Electrophilic Cyclization and Subsequent Ring-Opening: A Synthetic Route to Pyrrolo[1,2-a]quinolines and Indolizines |
| Authors of publication | Trapti Aggarwal; Sonu Kumar; Devendra K. Dhaked; Rakesh K. Tiwari; Prasad V. Bharatam; Akhilesh K. Verma |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 8562 - 8573 |
| a | 30.5692 ± 0.0016 Å |
| b | 7.513 ± 0.0003 Å |
| c | 17.2889 ± 0.0008 Å |
| α | 90° |
| β | 90.341 ± 0.004° |
| γ | 90° |
| Cell volume | 3970.6 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0222 |
| Residual factor for significantly intense reflections | 0.0195 |
| Weighted residual factors for significantly intense reflections | 0.0497 |
| Weighted residual factors for all reflections included in the refinement | 0.0505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027563.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4027563.cif |
| 178454 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75. |
4027563.cif |
| 81647 | 2013-04-15 | cif/ Adding structures of 4027563 via cif-deposit CGI script. |
4027563.cif |
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Users of the data should acknowledge the original authors of the
structural data.