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Information card for entry 7101607
Preview
| Coordinates | 7101607.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C24 H24 Cl2 N2 O5 |
|---|---|
| Calculated formula | C24 H24 Cl2 N2 O5 |
| SMILES | C1(C(=O)N(C)C(=O)N(C)C1=O)(Cc1cc(c(cc1)OC)OC)CC(=C)c1cc(c(cc1)Cl)Cl |
| Title of publication | Sequential One-Pot Bimetallic Ir(III) / Pd(0) Catalysed Mono- / Bis-Alkylation and Spirocyclisation Processes of 1,3-Dimethylbarbituric Acid and Allenes |
| Authors of publication | R.E.Grigg; V.Sridharana; A.M.Derrick; A.Keep; C.Kilner; Christian Lofberg |
| Journal of publication | Chemical Communications |
| Year of publication | 2006 |
| Journal issue | 48 |
| a | 16.6087 ± 0.0002 Å |
| b | 8.6239 ± 0.0001 Å |
| c | 19.4116 ± 0.0002 Å |
| α | 90° |
| β | 123.823 ± 0.001° |
| γ | 90° |
| Cell volume | 2309.81 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0564 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1473 |
| Weighted residual factors for all reflections included in the refinement | 0.153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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 |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7101607.cif |
| 180118 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/16. |
7101607.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7101607.cif |
| 91955 | 2013-12-31 | cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number. |
7101607.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7101607.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7101607.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
7101607.cif |
| 271 | 2008-03-15 | Adding CIF files from the Chem-Comm-2006-20_48/ deposion. |
7101607.cif |
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Users of the data should acknowledge the original authors of the
structural data.