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Information card for entry 1503844
Preview
| Coordinates | 1503844.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | spirofluorene |
|---|---|
| Chemical name | ethyl 4-acetyl-2',7'-dibromo-3,5-dimethylenespiro[cyclohexane-1,9'-fluorene]- 4-carboxylate |
| Formula | C25 H22 Br2 O3 |
| Calculated formula | C25 H22 Br2 O3 |
| SMILES | CC(=O)C1(C(=O)OCC)C(=C)CC2(CC1=C)c1cc(ccc1c1ccc(cc21)Br)Br |
| Title of publication | Indium-catalyzed [1 + n] annulation reaction between beta-ketoester and alpha,omega-diyne. |
| Authors of publication | Tsuji, Hayato; Tanaka, Iku; Endo, Kohei; Yamagata, Ken-Ichi; Nakamura, Masaharu; Nakamura, Eiichi |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 8 |
| Pages of publication | 1845 - 1847 |
| a | 6.926 ± 0.003 Å |
| b | 26.359 ± 0.009 Å |
| c | 12.135 ± 0.005 Å |
| α | 90° |
| β | 99.155 ± 0.005° |
| γ | 90° |
| Cell volume | 2187.2 ± 1.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0249 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0564 |
| Weighted residual factors for all reflections included in the refinement | 0.0565 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.7107 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. |
1503844.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. |
1503844.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503844.cif |
| 39133 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503844 via cif-deposit CGI script. |
1503844.cif |
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Users of the data should acknowledge the original authors of the
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