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Information card for entry 2230984
Preview
| Coordinates | 2230984.cif |
|---|---|
| Structure factors | 2230984.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5'-Methylsulfanyl-4'-oxo-7'-phenyl-3',4'-dihydro-1'<i>H</i>- spiro[cyclohexane-1,2'-quinazoline]-8'-carbonitrile dimethylformamide monosolvate |
|---|---|
| Formula | C24 H28 N4 O2 S |
| Calculated formula | C24 H28 N4 O2 S |
| SMILES | S(c1c2C(=O)NC3(Nc2c(c(c1)c1ccccc1)C#N)CCCCC3)C.N(C=O)(C)C |
| Title of publication | 5'-Methylsulfanyl-4'-oxo-7'-phenyl-3',4'-dihydro-1'<i>H</i>-spiro[cyclohexane-1,2'-quinazoline]-8'-carbonitrile dimethylformamide monosolvate |
| Authors of publication | Liu, Xuan; Shi, Daxin; Tang, Jianhong; Yang, Deli; Li, Jiarong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2016 |
| a | 9.415 ± 0.003 Å |
| b | 10.615 ± 0.003 Å |
| c | 12.037 ± 0.003 Å |
| α | 95.092 ± 0.003° |
| β | 98.156 ± 0.004° |
| γ | 109.833 ± 0.003° |
| Cell volume | 1108 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0711 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| 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 |
|---|---|---|---|
| 201979 (current) | 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. |
2230984.cif 2230984.hkl |
| 181231 | 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 2/23/09. |
2230984.cif 2230984.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. |
2230984.cif 2230984.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230984.cif 2230984.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. | 2230984.cif 2230984.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2230984.cif 2230984.hkl |
| 26874 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2230984 via cif-deposit CGI script. |
2230984.cif |
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Users of the data should acknowledge the original authors of the
structural data.