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Information card for entry 2231275
Preview
| Coordinates | 2231275.cif |
|---|---|
| Structure factors | 2231275.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3,3'-(Ethane-1,2-diyl)bis(6-methyl-3,4-dihydro-2<i>H</i>-1,3-benzoxazine) |
|---|---|
| Formula | C20 H24 N2 O2 |
| Calculated formula | C20 H24 N2 O2 |
| SMILES | Cc1ccc2c(c1)CN(CO2)CCN1COc2c(C1)cc(cc2)C |
| Title of publication | 3,3'-(Ethane-1,2-diyl)bis(6-methyl-3,4-dihydro-2<i>H</i>-1,3-benzoxazine) |
| Authors of publication | Rivera, Augusto; Camacho, Jairo; Ríos-Motta, Jaime; Pojarová, Michaela; Dušek, Michal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2028 |
| a | 8.5042 ± 0.0001 Å |
| b | 5.8558 ± 0.0001 Å |
| c | 16.5519 ± 0.0002 Å |
| α | 90° |
| β | 95.899 ± 0.001° |
| γ | 90° |
| Cell volume | 819.9 ± 0.02 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0339 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0871 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231275.cif 2231275.hkl |
| 181234 | 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 2/23/12. |
2231275.cif 2231275.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. |
2231275.cif 2231275.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231275.cif 2231275.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. | 2231275.cif 2231275.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231275.cif 2231275.hkl |
| 27190 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231275 via cif-deposit CGI script. |
2231275.cif |
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Users of the data should acknowledge the original authors of the
structural data.