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Information card for entry 1505808
Preview
| Coordinates | 1505808.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C10 H10 Br N O2 |
|---|---|
| Calculated formula | C10 H10 Br N O2 |
| SMILES | Brc1cc2c(N(C(=O)OC)CC2)cc1 |
| Title of publication | Synthesis of bromoindole alkaloids from Laurencia brongniartii. |
| Authors of publication | Suárez-Castillo, Oscar R; Beiza-Granados, Lidia; Meléndez-Rodríguez, Myriam; Alvarez-Hernández, Alejandro; Morales-Ríos, Martha S; Joseph-Nathan, Pedro |
| Journal of publication | Journal of natural products |
| Year of publication | 2006 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1596 - 1600 |
| a | 12.3702 ± 0.0012 Å |
| b | 8.451 ± 0.0009 Å |
| c | 19.563 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2045.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0752 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0568 |
| Weighted residual factors for all reflections included in the refinement | 0.0647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.843 |
| Diffraction radiation wavelength | 0.71073 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. |
1505808.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505808.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. |
1505808.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505808.cif |
| 47755 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505808 via cif-deposit CGI script. |
1505808.cif |
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Users of the data should acknowledge the original authors of the
structural data.