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Information card for entry 1502425
Preview
| Coordinates | 1502425.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H24 N2 O3 |
|---|---|
| Calculated formula | C29 H24 N2 O3 |
| SMILES | O1c2ccccc2[C@H](Nc2ccccc2)[C@](NC(=O)c2ccccc2)(C1=O)Cc1ccccc1 |
| Title of publication | Asymmetric synthesis of 3,4-diaminochroman-2-ones promoted by guanidine and bisguanidium salt. |
| Authors of publication | Dong, Shunxi; Liu, Xiaohua; Zhang, Yulong; Lin, Lili; Feng, Xiaoming |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 19 |
| Pages of publication | 5060 - 5063 |
| a | 9.768 ± 0.002 Å |
| b | 10.747 ± 0.002 Å |
| c | 22.023 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2311.9 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0306 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0654 |
| Weighted residual factors for all reflections included in the refinement | 0.0694 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1502425.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. |
1502425.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502425.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502425.cif |
| 35724 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502425 via cif-deposit CGI script. |
1502425.cif |
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Users of the data should acknowledge the original authors of the
structural data.