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Information card for entry 2019449
Preview
| Coordinates | 2019449.cif |
|---|---|
| Structure factors | 2019449.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>R</i>*,4<i>S</i>*)-Methyl 2,3,4,5-tetrahydro-1,4-epoxy-1<i>H</i>-benz[<i>b</i>]azepine-2-carboxylate |
|---|---|
| Formula | C12 H13 N O3 |
| Calculated formula | C12 H13 N O3 |
| SMILES | COC(=O)[C@H]1C[C@H]2ON1c1ccccc1C2 |
| Title of publication | Four related benzazepine derivatives in a reaction pathway leading to a benzazepine carboxylic acid: hydrogen-bonded assembly in zero, one, two and three dimensions |
| Authors of publication | Guerrero, Sergio A.; Sanabría, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | 408 - 415 |
| a | 6.8549 ± 0.0006 Å |
| b | 11.4483 ± 0.0012 Å |
| c | 13.1369 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1030.94 ± 0.18 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 | 0.0682 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.0744 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.145 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019449.cif 2019449.hkl |
| 180862 | 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 2/01/94. |
2019449.cif 2019449.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. |
2019449.cif 2019449.hkl |
| 126172 | 2014-11-03 | cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif. |
2019449.cif 2019449.hkl |
| 124532 | 2014-10-03 | cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif. |
2019449.cif 2019449.hkl |
| 123160 | 2014-09-06 | cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif. |
2019449.cif 2019449.hkl |
| 121386 | 2014-08-06 | cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif. |
2019449.cif 2019449.hkl |
| 119339 | 2014-07-05 | cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif. |
2019449.cif 2019449.hkl |
| 115933 | 2014-06-06 | cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif. |
2019449.cif 2019449.hkl |
| 112838 | 2014-05-05 | cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif. |
2019449.cif 2019449.hkl |
| 108745 | 2014-04-03 | cif/ hkl/ Adding structures of 2019449, 2019450, 2019451, 2019452 via cif-deposit CGI script. |
2019449.cif 2019449.hkl |
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Users of the data should acknowledge the original authors of the
structural data.