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Information card for entry 2237968
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| Coordinates | 2237968.cif |
|---|---|
| Structure factors | 2237968.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 9-(4-methoxyphenyl)-19-methyl-3,12-diazapentacyclo[10.7.0.0^2,10^.0^3,8^.0^13,18^]nonadeca-1(19),13(18),14,16-tetraene-10-carboxylate |
|---|---|
| Formula | C27 H30 N2 O3 |
| Calculated formula | C27 H30 N2 O3 |
| SMILES | COC(=O)[C@@]12Cn3c([C@H]2N2[C@@H]([C@H]1c1ccc(cc1)OC)CCCC2)c(c1c3cccc1)C.COC(=O)[C@]12Cn3c([C@@H]2N2[C@H]([C@@H]1c1ccc(cc1)OC)CCCC2)c(c1c3cccc1)C |
| Title of publication | Methyl 9-(4-methoxyphenyl)-19-methyl-3,12-diazapentacyclo[10.7.0.0^2,10^.0^3,8^.0^13,18^]nonadeca-1(19),13(18),14,16-tetraene-10-carboxylate |
| Authors of publication | Selvanayagam, S.; Sridhar, B.; Kathiravan, S.; Raghunathan, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o776 |
| a | 22.672 ± 0.003 Å |
| b | 8.8049 ± 0.0011 Å |
| c | 24.431 ± 0.003 Å |
| α | 90° |
| β | 110.487 ± 0.002° |
| γ | 90° |
| Cell volume | 4568.6 ± 1 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.127 |
| Residual factor for significantly intense reflections | 0.0922 |
| Weighted residual factors for significantly intense reflections | 0.167 |
| Weighted residual factors for all reflections included in the refinement | 0.1822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.181 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/79. |
2237968.cif 2237968.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237968.cif 2237968.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237968.cif 2237968.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237968.cif 2237968.hkl |
| 86660 | 2013-07-11 | cif/ Adding structures of 2237968 via cif-deposit CGI script. |
2237968.cif |
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Users of the data should acknowledge the original authors of the
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