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Information card for entry 2104869
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| Coordinates | 2104869.cif |
|---|---|
| Structure factors | 2104869.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(Amino-phenyl-methylene)chroman-2,4-dione |
|---|---|
| Formula | C16 H11 N O3 |
| Calculated formula | C16 H11 N O3 |
| SMILES | O=C1Oc2ccccc2C(=O)/C1=C(/c1ccccc1)N |
| Title of publication | Electron density studies on hydrogen bonding in two chromone derivatives |
| Authors of publication | Małecka, Magdalena; Checińska, Lilianna; Rybarczyk-Pirek, Agnieszka; Morgenroth, Wolfgang; Paulmann, Carsten |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | 687 - 695 |
| a | 12.925 ± 0.003 Å |
| b | 8.273 ± 0.002 Å |
| c | 23.954 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2561.4 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.029 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for all reflections included in the refinement | 0.048 |
| RFsqd | 0.037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.276 |
| Diffraction radiation wavelength | 0.6 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201208 (current) | 2017-09-25 | cif/ Removing the _symmetry_equiv_pos_* loops from entries 1542354, 2104869, 2104870, 2105299, 2221169, 2239860, 2310787, 2240938, 4030545, 4084480, 4084845, 4345557, 7111951, 7154122, 7223026 since identical information is alrady provided in the _space_group_symop_* loops. |
2104869.cif 2104869.hkl |
| 180907 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/48. |
2104869.cif 2104869.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104869.cif 2104869.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104869.cif 2104869.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. | 2104869.cif 2104869.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104869.cif 2104869.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2104869.cif 2104869.hkl |
| 7472 | 2011-01-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2104865, 2104866, 2104867, 2104868, 2104869, 2104870, 2104871, 2104872, 2104873, 2104874 via cif-deposit CGI script. |
2104869.cif |
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Users of the data should acknowledge the original authors of the
structural data.