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Information card for entry 2017839
Preview
| Coordinates | 2017839.cif |
|---|---|
| Structure factors | 2017839.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (2<i>S</i>*,4<i>R</i>*)-2-<i>exo</i>-(1-Naphthyl)-7-trifluoromethyl-2,3,4,5- tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine |
|---|---|
| Formula | C21 H16 F3 N O2 |
| Calculated formula | C21 H16 F3 N O2 |
| SMILES | N12[C@@H](C[C@@H](Cc3cc(OC(F)(F)F)ccc13)O2)c1cccc2ccccc12 |
| Title of publication | Four 1-naphthyl-substituted tetrahydro-1,4-epoxy-1-benzazepines: hydrogen-bonded structures in one, two and three dimensions |
| Authors of publication | Sanabria, Carlos M.; Gómez, Sandra L.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o540 - o546 |
| a | 7.2209 ± 0.0005 Å |
| b | 13.14 ± 0.002 Å |
| c | 17.559 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1666 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0809 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.177 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017839.cif 2017839.hkl |
| 180847 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/78. |
2017839.cif 2017839.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017839.cif 2017839.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017839.cif 2017839.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. | 2017839.cif 2017839.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017839.cif 2017839.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017839.cif 2017839.hkl |
| 4147 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017839 via cif-deposit CGI script. |
2017839.cif |
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Users of the data should acknowledge the original authors of the
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