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Information card for entry 2231496
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| Coordinates | 2231496.cif |
|---|---|
| Structure factors | 2231496.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-2-{[1-Carboxy-2-(1<i>H</i>-indol-3-yl)ethyliminio]methyl}-6- hydroxyphenolate |
|---|---|
| Formula | C18 H16 N2 O4 |
| Calculated formula | C18 H16 N2 O4 |
| SMILES | O=C(O)[C@@H](NC=c1c(=O)c(O)ccc1)Cc1c2ccccc2[nH]c1 |
| Title of publication | (<i>E</i>)-2-{[1-Carboxy-2-(1<i>H</i>-indol-3-yl)ethyliminio]methyl}-6-hydroxyphenolate |
| Authors of publication | Ba-Salamah, Salah Ahmed; Eltayeb, Naser Eltaher; Teoh, Siang Guan; Lo, Kong Mun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2389 |
| a | 8.4351 ± 0.0002 Å |
| b | 9.3038 ± 0.0003 Å |
| c | 9.5023 ± 0.0003 Å |
| α | 90° |
| β | 98.683 ± 0.002° |
| γ | 90° |
| Cell volume | 737.18 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231496.cif 2231496.hkl |
| 181236 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/14. |
2231496.cif 2231496.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231496.cif 2231496.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231496.cif 2231496.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231496.cif 2231496.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231496.cif 2231496.hkl |
| 27625 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231496 via cif-deposit CGI script. |
2231496.cif |
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Users of the data should acknowledge the original authors of the
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