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Information card for entry 2231074
Preview
| Coordinates | 2231074.cif |
|---|---|
| Structure factors | 2231074.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-methyl-1,2,3,3a-tetrahydrobenzo[<i>e</i>]pyrrolo[2,1-<i>b</i>][1,3]oxazepin- 10(5<i>H</i>)-one |
|---|---|
| Formula | C13 H15 N O2 |
| Calculated formula | C13 H15 N O2 |
| SMILES | O1[C@@H](c2c(cccc2)C(=O)N2CCC[C@@H]12)C.O1[C@H](c2c(cccc2)C(=O)N2CCC[C@H]12)C |
| Title of publication | 5-Methyl-1,2,3,3a-tetrahydrobenzo[<i>e</i>]pyrrolo[2,1-<i>b</i>][1,3]oxazepin-10(5<i>H</i>)-one |
| Authors of publication | Jin, Yun-Zhou; Zhang, Rong-Hua; Fu, Da-Xu; Lv, Yao-Kang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1969 |
| a | 10.41 ± 0.004 Å |
| b | 12.688 ± 0.005 Å |
| c | 17.124 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2261.8 ± 1.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (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 2/23/10. |
2231074.cif 2231074.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. |
2231074.cif 2231074.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231074.cif 2231074.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. | 2231074.cif 2231074.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231074.cif 2231074.hkl |
| 26971 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231074 via cif-deposit CGI script. |
2231074.cif |
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Users of the data should acknowledge the original authors of the
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