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Information card for entry 2230771
Preview
| Coordinates | 2230771.cif |
|---|---|
| Structure factors | 2230771.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 5'-Methyl-4'-oxo-7'-phenyl-3',4'-dihydro-1'<i>H</i>-spiro[cyclohexane-1,2'- quinazoline]-8'-carbonitrile |
|---|---|
| Formula | C21 H21 N3 O |
| Calculated formula | C21 H21 N3 O |
| SMILES | O=C1NC2(Nc3c(c(cc(c13)C)c1ccccc1)C#N)CCCCC2 |
| Title of publication | 5'-Methyl-4'-oxo-7'-phenyl-3',4'-dihydro-1'<i>H</i>-spiro[cyclohexane-1,2'-quinazoline]-8'-carbonitrile |
| Authors of publication | Tang, Jianhong; Shi, Daxin; Yan, Liupan; Liu, Xuan; Li, Jiarong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1672 |
| a | 7.1824 ± 0.0015 Å |
| b | 11.233 ± 0.003 Å |
| c | 11.43 ± 0.003 Å |
| α | 101.858 ± 0.008° |
| β | 93.794 ± 0.009° |
| γ | 104.606 ± 0.009° |
| Cell volume | 866.5 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0655 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2230771.cif 2230771.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230771.cif 2230771.hkl |
| 181229 | 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 2/23/07. |
2230771.cif 2230771.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2230771.cif 2230771.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230771.cif 2230771.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. | 2230771.cif 2230771.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230771.cif 2230771.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230771.cif 2230771.hkl |
| 23089 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230771 via cif-deposit CGI script. |
2230771.cif |
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Users of the data should acknowledge the original authors of the
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