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Information card for entry 2230487
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| Coordinates | 2230487.cif |
|---|---|
| Structure factors | 2230487.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[4-(Diethylamino)phenyl]-<i>N</i>-methyl-3-nitro-4<i>H</i>-chromen-2-amine |
|---|---|
| Formula | C20 H23 N3 O3 |
| Calculated formula | C20 H23 N3 O3 |
| SMILES | c12ccccc1C(C(=C(NC)O2)N(=O)=O)c1ccc(N(CC)CC)cc1 |
| Title of publication | 4-[4-(Diethylamino)phenyl]-<i>N</i>-methyl-3-nitro-4<i>H</i>-chromen-2-amine |
| Authors of publication | Muthukumaran, J.; Parthiban, A.; Manivel, P.; Rao, H. Surya Prakash; Krishna, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1395 - o1396 |
| a | 8.9199 ± 0.0011 Å |
| b | 10.4333 ± 0.0012 Å |
| c | 11.6697 ± 0.0008 Å |
| α | 65.1 ± 0.009° |
| β | 82.388 ± 0.008° |
| γ | 69.513 ± 0.011° |
| Cell volume | 922.63 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0684 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1522 |
| Weighted residual factors for all reflections included in the refinement | 0.1623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181226 (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 2/23/04. |
2230487.cif 2230487.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. |
2230487.cif 2230487.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230487.cif 2230487.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. | 2230487.cif 2230487.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230487.cif 2230487.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230487.cif 2230487.hkl |
| 22475 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230487 via cif-deposit CGI script. |
2230487.cif |
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Users of the data should acknowledge the original authors of the
structural data.