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Information card for entry 2240397
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| Coordinates | 2240397.cif |
|---|---|
| Structure factors | 2240397.hkl |
| Original IUCr paper | HTML |
| Common name | Ethyl 5-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.0^2,7^]trideca-2(7),3,5-triene-13-carboxylate |
|---|---|
| Chemical name | Ethyl (2<i>S</i>)-9-methoxy-2-methyl-4-oxo-3,4,5,6-tetrahydro-2<i>H</i>- 2,6-methanobenzo[<i>g</i>][1,3,5]oxadiazocine-11-carboxylate |
| Formula | C15 H18 N2 O5 |
| Calculated formula | C15 H18 N2 O5 |
| SMILES | c1(cc2c(cc1)[C@@H]1[C@H]([C@@](C)(NC(=O)N1)O2)C(=O)OCC)OC |
| Title of publication | Crystal structure of ethyl (2<i>S</i>)-9-methoxy-2-methyl-4-oxo-3,4,5,6-tetrahydro-2<i>H</i>- 2,6-methanobenzo[<i>g</i>][1,3,5]oxadiazocine-11-carboxylate |
| Authors of publication | Dhandapani, A.; Manivarman, S.; Subashchandrabose, S.; Gunasekaran, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o117 - o118 |
| a | 9.6982 ± 0.0014 Å |
| b | 7.4802 ± 0.0012 Å |
| c | 10.8293 ± 0.0017 Å |
| α | 90° |
| β | 111.252 ± 0.005° |
| γ | 90° |
| Cell volume | 732.2 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1091 |
| Residual factor for significantly intense reflections | 0.0713 |
| Weighted residual factors for significantly intense reflections | 0.1621 |
| Weighted residual factors for all reflections included in the refinement | 0.1749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240397.cif 2240397.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240397.cif 2240397.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240397.cif 2240397.hkl |
| 129974 | 2015-01-18 | cif/ hkl/ Adding structures of 2240397 via cif-deposit CGI script. |
2240397.cif 2240397.hkl |
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