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Information card for entry 1503138
Preview
| Coordinates | 1503138.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23.5 H35 N O5.5 Si |
|---|---|
| Calculated formula | C21 H29 N O5 Si |
| SMILES | C1(C(=C[C@@]2([C@@H]3c4c(cccc4[C@H]([C@](C3)(C)O2)O[Si](C)(C)C)OC)O1)CCO)=N.C1(C(=C[C@]2([C@H]3c4c(cccc4[C@@H]([C@@](C3)(C)O2)O[Si](C)(C)C)OC)O1)CCO)=N |
| Title of publication | Synthesis of the isoquinocycline-pyrrolopyrrole substructure. |
| Authors of publication | Cordes, Jens; Harms, Klaus; Koert, Ulrich |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 17 |
| Pages of publication | 3808 - 3811 |
| a | 16.3448 ± 0.001 Å |
| b | 7.0192 ± 0.0003 Å |
| c | 23.9179 ± 0.0015 Å |
| α | 90° |
| β | 98.978 ± 0.005° |
| γ | 90° |
| Cell volume | 2710.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1153 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1436 |
| Weighted residual factors for all reflections included in the refinement | 0.1585 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.913 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1503138.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
1503138.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503138.cif |
| 37034 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503137, 1503138, 1503139 via cif-deposit CGI script. |
1503138.cif |
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Users of the data should acknowledge the original authors of the
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