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Information card for entry 2234530
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| Coordinates | 2234530.cif |
|---|---|
| Structure factors | 2234530.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,5,9-trihydroxy-8-oxatetracyclo[7.7.0.0^2,7^.0^10,15^]hexadeca- 2,4,6,10(15),11,13-hexaen-16-one |
|---|---|
| Formula | C15 H10 O5 |
| Calculated formula | C15 H10 O5 |
| SMILES | O=C1c2ccccc2[C@@]2(O)Oc3c([C@@]12O)ccc(O)c3.O=C1c2ccccc2[C@]2(O)Oc3c([C@]12O)ccc(O)c3 |
| Title of publication | Resorcinol ninhydrin complex: 1,5,9-trihydroxy-8-oxatetracyclo[7.7.0.0^2,7^.0^10,15^]hexadeca-2,4,6,10(15),11,13-hexaen-16-one |
| Authors of publication | Devi, T. Uma; Priya, S.; Kalpana, G.; Selvanayagam, S.; Sridhar, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1323 |
| a | 9.1117 ± 0.0005 Å |
| b | 12.2995 ± 0.0007 Å |
| c | 10.1177 ± 0.0005 Å |
| α | 90° |
| β | 91.837 ± 0.001° |
| γ | 90° |
| Cell volume | 1133.3 ± 0.11 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0419 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234530.cif 2234530.hkl |
| 181267 | 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 2/23/45. |
2234530.cif 2234530.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. |
2234530.cif 2234530.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234530.cif 2234530.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234530.cif 2234530.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234530.cif 2234530.hkl |
| 59983 | 2012-06-14 | cif/ Adding structures of 2234530 via cif-deposit CGI script. |
2234530.cif |
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Users of the data should acknowledge the original authors of the
structural data.