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Information card for entry 2229154
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| Coordinates | 2229154.cif |
|---|---|
| Structure factors | 2229154.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 3-(2,4-Dimethoxyanilino)-8-methoxydibenz[<i>b</i>,<i>e</i>]oxepin- 11(6<i>H</i>)-one |
|---|---|
| Chemical name | 6-[(2,4-dimethoxyphenyl)amino]-13-methoxy-9-oxatricyclo[9.4.0.0^3,8^]pentadeca- 1(11),3(8),4,6,12,14-hexaen-2-one |
| Formula | C23 H21 N O5 |
| Calculated formula | C23 H21 N O5 |
| SMILES | c1c2COc3cc(ccc3C(=O)c2ccc1OC)Nc1c(cc(cc1)OC)OC |
| Title of publication | 3-(2,4-Dimethoxyanilino)-8-methoxydibenz[<i>b</i>,<i>e</i>]oxepin-11(6<i>H</i>)-one |
| Authors of publication | Baur, Benjamin; Schollmeyer, Dieter; Laufer, Stefan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o487 |
| a | 9.3277 ± 0.0009 Å |
| b | 25.829 ± 0.0008 Å |
| c | 7.9519 ± 0.0006 Å |
| α | 90° |
| β | 98.914 ± 0.003° |
| γ | 90° |
| Cell volume | 1892.7 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229154.cif 2229154.hkl |
| 181212 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/91. |
2229154.cif 2229154.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229154.cif 2229154.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229154.cif 2229154.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. | 2229154.cif 2229154.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229154.cif 2229154.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229154.cif 2229154.hkl |
| 12196 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229154 via cif-deposit CGI script. |
2229154.cif |
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Users of the data should acknowledge the original authors of the
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