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Information card for entry 1501999
Preview
| Coordinates | 1501999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H34 N4 O |
|---|---|
| Calculated formula | C31 H34 N4 O |
| SMILES | n1(nc(c2nc(c(c2c1C(C)C)c1ccccc1)C(C)C)c1ccccc1)NCc1ccccc1.O |
| Title of publication | One-pot synthesis of pyrrolo[3,2-d]pyridazines and pyrrole-2,3-diones via zirconocene-mediated four-component coupling of Si-tethered diyne, nitriles, and azide. |
| Authors of publication | Zhang, Shaoguang; Zhao, Jing; Zhang, Wen-Xiong; Xi, Zhenfeng |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 1626 - 1629 |
| a | 10.912 ± 0.002 Å |
| b | 11.048 ± 0.002 Å |
| c | 12.028 ± 0.002 Å |
| α | 84 ± 0.03° |
| β | 69.82 ± 0.03° |
| γ | 79.15 ± 0.03° |
| Cell volume | 1335.5 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.133 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1501999.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501999.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501999.cif |
| 35330 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501999 via cif-deposit CGI script. |
1501999.cif |
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Users of the data should acknowledge the original authors of the
structural data.