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Information card for entry 4120042
Preview
| Coordinates | 4120042.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3S,5R,7R,8R,11R-8-Hydroxy-3-benzyl-8-methyl-5-(4-oxo-3H-quinazolin-3-yl)- 9,10-benzo-2-oxo-1,4-diazatricyclo[5.3.1.0^4,11^]undec-9-ene |
|---|---|
| Formula | C29 H26 N4 O3 |
| Calculated formula | C29 H26 N4 O3 |
| SMILES | O[C@@]1([C@H]2[C@@H]3N([C@@H](Cc4ccccc4)C(=O)N3c3c1cccc3)[C@H](n1c(=O)c3ccccc3nc1)C2)C.O[C@]1([C@@H]2[C@H]3N([C@H](Cc4ccccc4)C(=O)N3c3c1cccc3)[C@@H](n1c(=O)c3ccccc3nc1)C2)C |
| Title of publication | Photoassisted Synthesis of Enantiopure Alkaloid Mimics Possessing Unprecedented Polyheterocyclic Cores |
| Authors of publication | N.N. Bhuvan Kumar; Olga A. Mukhina; Andrei G. Kutateladze |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 9608 - 9611 |
| a | 8.4006 ± 0.0001 Å |
| b | 11.4567 ± 0.0002 Å |
| c | 13.1736 ± 0.0002 Å |
| α | 78.692 ± 0.001° |
| β | 72.13 ± 0.001° |
| γ | 89.492 ± 0.001° |
| Cell volume | 1181.49 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0891 |
| Weighted residual factors for all reflections included in the refinement | 0.094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120042.cif |
| 178977 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00. |
4120042.cif |
| 104947 | 2014-03-11 | cif/ Adding structures of 4120042 via cif-deposit CGI script. |
4120042.cif |
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