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Information card for entry 1506094
Preview
| Coordinates | 1506094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-Benzyl-8-chloro-3H-5-oxa-1,2,3-triaza-cyclopenta[a]naphthalen-4-one |
|---|---|
| Formula | C16 H10 Cl N3 O2 |
| Calculated formula | C16 H10 Cl N3 O2 |
| SMILES | c1(ccc2c(c1)c1c(c(=O)o2)n(nn1)Cc1ccccc1)Cl |
| Title of publication | [3+2] cycloaddition reactions in the solid-phase synthesis of 1,2,3-triazoles. |
| Authors of publication | Gao, Yongnian; Lam, Yulin |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 15 |
| Pages of publication | 3283 - 3285 |
| a | 8.3146 ± 0.0011 Å |
| b | 5.634 ± 0.0008 Å |
| c | 29.131 ± 0.004 Å |
| α | 90° |
| β | 93.396 ± 0.003° |
| γ | 90° |
| Cell volume | 1362.2 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194547 (current) | 2017-03-27 | cif/1 Fixing some wrong Z values and formulae |
1506094.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. |
1506094.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506094.cif |
| 47987 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506088, 1506089, 1506090, 1506091, 1506092, 1506093, 1506094, 1506095 via cif-deposit CGI script. |
1506094.cif |
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Users of the data should acknowledge the original authors of the
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