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Information card for entry 2237445
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| Coordinates | 2237445.cif |
|---|---|
| Structure factors | 2237445.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac</i>-4a,10-<i>cis</i>,10b,5c-<i>trans</i>-5-(7-Methyl-2-oxo-2<i>H</i>-chromen-4-yl)-3,4,4a,5,6,10b-hexahydro-2<i>H</i>-pyrano[3,2-<i>c</i>]quinoline |
|---|---|
| Formula | C22 H21 N O3 |
| Calculated formula | C22 H21 N O3 |
| SMILES | o1c2c(c(cc1=O)[C@H]1Nc3c([C@@H]4OCCC[C@H]14)cccc3)ccc(c2)C.o1c2c(c(cc1=O)[C@@H]1Nc3c([C@H]4OCCC[C@@H]14)cccc3)ccc(c2)C |
| Title of publication | <i>rac</i>-4a,10b-<i>cis</i>,10b,5c-<i>trans</i>-5-(7-Methyl-2-oxo-2<i>H</i>-chromen-4-yl)-3,4,4a,5,6,10b-hexahydro-2<i>H</i>-pyrano[3,2-<i>c</i>]quinoline |
| Authors of publication | Kayalvizhi, M.; Vasuki, G.; Samant, Shriniwas D.; Sanap, Kailas K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o280 |
| a | 7.7529 ± 0.0004 Å |
| b | 11.279 ± 0.0007 Å |
| c | 11.7563 ± 0.0011 Å |
| α | 117.232 ± 0.003° |
| β | 98.475 ± 0.003° |
| γ | 101.301 ± 0.002° |
| Cell volume | 862.6 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.079 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1484 |
| Weighted residual factors for all reflections included in the refinement | 0.1767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181296 (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 2/23/74. |
2237445.cif 2237445.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. |
2237445.cif 2237445.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. | 2237445.cif 2237445.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237445.cif 2237445.hkl |
| 75472 | 2013-03-09 | cif/ Adding structures of 2237445 via cif-deposit CGI script. |
2237445.cif |
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Users of the data should acknowledge the original authors of the
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