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Information card for entry 1503642
Preview
| Coordinates | 1503642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 7-benzyl-5,6-dimethyl-2-phenylpyrrolo[2,3-d][1,3]oxazin-4(7H)-one |
|---|---|
| Formula | C21 H18 N2 O2 |
| Calculated formula | C21 H18 N2 O2 |
| SMILES | o1c(nc2n(Cc3ccccc3)c(c(c2c1=O)C)C)c1ccccc1 |
| Title of publication | Traceless Solid-Phase Synthesis of Heteroannulated 1,3-Oxazin-6-ones |
| Authors of publication | Che, Jun; Raghavendra, Makam S.; Lam, Yulin |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 378 |
| a | 8.0245 ± 0.0005 Å |
| b | 9.6791 ± 0.0006 Å |
| c | 11.3233 ± 0.0007 Å |
| α | 91.953 ± 0.002° |
| β | 106.421 ± 0.001° |
| γ | 100.371 ± 0.002° |
| Cell volume | 826.45 ± 0.09 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0858 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1392 |
| Weighted residual factors for all reflections included in the refinement | 0.1536 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503642.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1503642.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503642.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503642.cif |
| 38830 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503642 via cif-deposit CGI script. |
1503642.cif |
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Users of the data should acknowledge the original authors of the
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