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Information card for entry 4023494
Preview
| Coordinates | 4023494.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 9-Anthracen-9-ylmethyl-8-phenyl-7,8,9,10-tetrahydro-6-oxa- 9-aza-5-bora-benzocycloocten-5-ol |
|---|---|
| Formula | C31 H28 B N O2 |
| Calculated formula | C31 H28 B N O2 |
| SMILES | O1B(OC)c2c(cccc2)CN([C@H](c2ccccc2)C1)Cc1c2c(cc3c1cccc3)cccc2 |
| Title of publication | Chiral Mono Boronic Acid As Fluorescent Enantioselective Sensor for Mono α-Hydroxyl Carboxylic Acids |
| Authors of publication | Lina Chi; Jianzhang Zhao; Tony D. James |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 4684 - 4687 |
| a | 10.677 ± 0.002 Å |
| b | 10.959 ± 0.002 Å |
| c | 21.188 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2479.1 ± 0.9 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1173 |
| Residual factor for significantly intense reflections | 0.0714 |
| Weighted residual factors for significantly intense reflections | 0.1556 |
| Weighted residual factors for all reflections included in the refinement | 0.1754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4023494.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4023494.cif |
| 178413 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/34. |
4023494.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023494.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023494.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023494.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023494.cif |
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