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Information card for entry 2238461
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| Coordinates | 2238461.cif |
|---|---|
| Structure factors | 2238461.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-6,8-Dichloro-3-{[(naphthalen-1-ylmethyl)iminio]methyl}-2<i>H</i>-chromen-4-olate |
|---|---|
| Formula | C21 H15 Cl2 N O2 |
| Calculated formula | C21 H15 Cl2 N O2 |
| SMILES | Clc1cc(Cl)c2c(c1)C(=O)/C(=C\NCc1cccc3c1cccc3)CO2 |
| Title of publication | (<i>E</i>)-6,8-Dichloro-3-{[(naphthalen-1-ylmethyl)iminiumyl]methyl}-2<i>H</i>-chromen-4-olate |
| Authors of publication | Ishikawa, Yoshinobu; Motohashi, Yuya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1226 |
| a | 16.286 ± 0.007 Å |
| b | 8.91 ± 0.006 Å |
| c | 12.008 ± 0.009 Å |
| α | 90° |
| β | 102.65 ± 0.04° |
| γ | 90° |
| Cell volume | 1700.2 ± 1.9 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (current) | 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 2/23/84. |
2238461.cif 2238461.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. |
2238461.cif 2238461.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238461.cif 2238461.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238461.cif 2238461.hkl |
| 88328 | 2013-09-04 | cif/ Adding structures of 2238461 via cif-deposit CGI script. |
2238461.cif |
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