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Information card for entry 2231383
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| Coordinates | 2231383.cif |
|---|---|
| Structure factors | 2231383.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-2-[(2,4-Dihydroxybenzylidene)azaniumyl]-3-(1<i>H</i>-indol- 3-yl)propanoate monohydrate |
|---|---|
| Formula | C18 H18 N2 O5 |
| Calculated formula | C18 H18 N2 O5 |
| SMILES | Oc1ccc(/C=[NH+]/[C@H](C(=O)[O-])Cc2c3c([nH]c2)cccc3)c(O)c1.O |
| Title of publication | (<i>E</i>)-2-[(2,4-Dihydroxybenzylidene)azaniumyl]-3-(1<i>H</i>-indol-3-yl)propanoate monohydrate |
| 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 | 8 |
| Pages of publication | o2113 - o2114 |
| a | 8.4214 ± 0.0003 Å |
| b | 10.6787 ± 0.0004 Å |
| c | 18.9554 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1704.65 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0383 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
2231383.cif 2231383.hkl |
| 181235 | 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 2/23/13. |
2231383.cif 2231383.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. |
2231383.cif 2231383.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231383.cif 2231383.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. | 2231383.cif 2231383.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231383.cif 2231383.hkl |
| 27301 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231383 via cif-deposit CGI script. |
2231383.cif |
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Users of the data should acknowledge the original authors of the
structural data.