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Information card for entry 2228684
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| Coordinates | 2228684.cif |
|---|---|
| Structure factors | 2228684.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 1-(2-Bromobenzoyl)-6,7-(methylenedioxy)isoquinoline |
|---|---|
| Chemical name | (2-Bromophenyl)(2<i>H</i>-naphtho[2,3-<i>d</i>][1,3]dioxol-5-yl)methanone |
| Formula | C17 H10 Br N O3 |
| Calculated formula | C17 H10 Br N O3 |
| SMILES | Brc1c(C(=O)c2nccc3c2cc2OCOc2c3)cccc1 |
| Title of publication | 1-(2-Bromobenzoyl)-6,7-(methylenedioxy)isoquinoline |
| Authors of publication | Achiwawanich, Supakit; Khunnawutmanotham, Nisachon; Techasakul, Supanna; Chaichit, Narongsuk; Siripaisarnpipat, Sutatip |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o112 |
| a | 7.6152 ± 0.0006 Å |
| b | 7.813 ± 0.0006 Å |
| c | 12.0454 ± 0.0009 Å |
| α | 98.339 ± 0.002° |
| β | 94.982 ± 0.001° |
| γ | 100.264 ± 0.002° |
| Cell volume | 693.06 ± 0.09 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2228684.cif 2228684.hkl |
| 181207 | 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 2/22/86. |
2228684.cif 2228684.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. |
2228684.cif 2228684.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228684.cif 2228684.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. | 2228684.cif 2228684.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228684.cif 2228684.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228684.cif 2228684.hkl |
| 9816 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228684 via cif-deposit CGI script. |
2228684.cif |
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Users of the data should acknowledge the original authors of the
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