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Information card for entry 1506995
Preview
| Coordinates | 1506995.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Compound 6 |
|---|---|
| Formula | C36 H33 N3 O4 |
| Calculated formula | C36 H33 N3 O4 |
| SMILES | O(CC1c2ccccc2c2ccccc12)C(=O)N1CC[C@]2(ON=C(C2)c2ccccc2)C[C@H]1C(=O)NCc1ccccc1.O(CC1c2ccccc2c2ccccc12)C(=O)N1CC[C@@]2(ON=C(C2)c2ccccc2)C[C@@H]1C(=O)NCc1ccccc1 |
| Title of publication | OBOC small-molecule combinatorial library encoded by halogenated mass-tags. |
| Authors of publication | Hwang, Sung Hee; Lehman, Alan; Cong, Xin; Olmstead, Marilyn M.; Lam, Kit S.; Lebrilla, Carlito B.; Kurth, Mark J. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 21 |
| Pages of publication | 3829 - 3832 |
| a | 9.286 ± 0.0011 Å |
| b | 9.9036 ± 0.0012 Å |
| c | 17.026 ± 0.002 Å |
| α | 86.919 ± 0.002° |
| β | 78.776 ± 0.002° |
| γ | 70.616 ± 0.002° |
| Cell volume | 1448.7 ± 0.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0637 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.865 |
| 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. |
1506995.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. |
1506995.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506995.cif |
| 51592 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506995 via cif-deposit CGI script. |
1506995.cif |
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