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Information card for entry 2228993
Preview
| Coordinates | 2228993.cif |
|---|---|
| Structure factors | 2228993.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 3-(4-fluorophenyl)-1-methyl-1,2,3,3a,4,9b- hexahydrochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate |
|---|---|
| Formula | C20 H20 F N O3 |
| Calculated formula | C20 H20 F N O3 |
| SMILES | COC(=O)[C@]12COc3ccccc3[C@H]1N(C[C@H]2c1ccc(F)cc1)C.COC(=O)[C@@]12COc3ccccc3[C@@H]1N(C[C@@H]2c1ccc(F)cc1)C |
| Title of publication | Methyl 3-(4-fluorophenyl)-1-methyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate |
| Authors of publication | Chitra Devi, G.; Bhaskaran, Sundari; Usha, G.; Murugan, G.; Bakthadoss, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o349 |
| a | 10.4519 ± 0.0004 Å |
| b | 20.6778 ± 0.0008 Å |
| c | 7.8508 ± 0.0003 Å |
| α | 90° |
| β | 91.535 ± 0.002° |
| γ | 90° |
| Cell volume | 1696.12 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0743 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.169 |
| Weighted residual factors for all reflections included in the refinement | 0.2189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.806 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181210 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/89. |
2228993.cif 2228993.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228993.cif 2228993.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228993.cif 2228993.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. | 2228993.cif 2228993.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228993.cif 2228993.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228993.cif 2228993.hkl |
| 12011 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228993 via cif-deposit CGI script. |
2228993.cif |
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Users of the data should acknowledge the original authors of the
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