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Information card for entry 2227275
Preview
| Coordinates | 2227275.cif |
|---|---|
| Structure factors | 2227275.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-<i>tert</i>-Butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)- 1,2,3,4-tetrahydrospiro[naphthalene-2,5'(4'<i>H</i>)-1,2-oxazol]-1-one |
|---|---|
| Formula | C30 H31 N O3 |
| Calculated formula | C30 H31 N O3 |
| SMILES | O1N=C([C@H]([C@@]21C(=O)c1c([C@H](C2)C(C)(C)C)cccc1)c1ccc(OC)cc1)c1ccc(cc1)C.O1N=C([C@@H]([C@]21C(=O)c1c([C@@H](C2)C(C)(C)C)cccc1)c1ccc(OC)cc1)c1ccc(cc1)C |
| Title of publication | 4-<i>tert</i>-Butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)-1,2,3,4-tetrahydrospiro[naphthalene-2,5'(4'<i>H</i>)-1,2-oxazol]-1-one |
| Authors of publication | Akhazzane, Mohamed; Zouihri, Hafid; Daoudi, Maria; Kerbal, Abdelali; Al Houari, Ghali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o3040 |
| a | 6.9248 ± 0.0003 Å |
| b | 24.7919 ± 0.0012 Å |
| c | 14.2111 ± 0.0007 Å |
| α | 90° |
| β | 94.46 ± 0.002° |
| γ | 90° |
| Cell volume | 2432.4 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Cell measurement pressure | 101 kPa |
| Number of distinct elements | 4 |
| 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 | 0.0652 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227275.cif 2227275.hkl |
| 181193 | 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 2/22/72. |
2227275.cif 2227275.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. |
2227275.cif 2227275.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227275.cif 2227275.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. | 2227275.cif 2227275.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227275.cif 2227275.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227275.cif 2227275.hkl |
| 4312 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227275 via cif-deposit CGI script. |
2227275.cif |
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