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Information card for entry 2018078
Preview
| Coordinates | 2018078.cif |
|---|---|
| Structure factors | 2018078.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (2<i>R</i>*,4<i>S</i>*)-2-(Pyridin-3-yl)-2,3,4,5-tetrahydro-1<i>H</i>- 1-benzazepin-4-ol |
|---|---|
| Formula | C15 H16 N2 O |
| Calculated formula | C15 H16 N2 O |
| SMILES | N1[C@H](C[C@H](Cc2ccccc12)O)c1cnccc1 |
| Title of publication | (2<i>R</i>*,4<i>S</i>*)-2-(Pyridin-3-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1-benzazepin-4-ol: a three-dimensional framework built from O—H···N, C—H···O and C—H···π(arene) hydrogen bonds |
| Authors of publication | Gómez, Sandra L.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o157 - o160 |
| a | 6.0318 ± 0.0009 Å |
| b | 8.3396 ± 0.001 Å |
| c | 25.361 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1275.7 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
2018078.cif 2018078.hkl |
| 201957 | 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. |
2018078.cif 2018078.hkl |
| 180849 | 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 2/01/80. |
2018078.cif 2018078.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. |
2018078.cif 2018078.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018078.cif 2018078.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. | 2018078.cif 2018078.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018078.cif 2018078.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018078.cif 2018078.hkl |
| 20223 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018078 via cif-deposit CGI script. |
2018078.cif |
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