Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233900
Preview
| Coordinates | 2233900.cif |
|---|---|
| Structure factors | 2233900.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-Benzyl-6-methyl-2-sulfanylidene-2,3-dihydroquinazolin-4(1<i>H</i>)-one |
|---|---|
| Formula | C16 H14 N2 O S |
| Calculated formula | C16 H14 N2 O S |
| SMILES | S=C1Nc2c(C(=O)N1Cc1ccccc1)cc(cc2)C |
| Title of publication | 3-Benzyl-6-methyl-2-sulfanylidene-2,3-dihydroquinazolin-4(1<i>H</i>)-one |
| Authors of publication | Al-Salahi, Rashad; Al-Omar, Mohamed; El-Subbagh, Hussein; Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o717 - o718 |
| a | 24.2438 ± 0.0018 Å |
| b | 5.1618 ± 0.0005 Å |
| c | 24.4265 ± 0.0017 Å |
| α | 90° |
| β | 111.532 ± 0.006° |
| γ | 90° |
| Cell volume | 2843.4 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1004 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1452 |
| Weighted residual factors for all reflections included in the refinement | 0.1663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
| Diffraction radiation wavelength | 1.54178 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. |
2233900.cif 2233900.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. |
2233900.cif 2233900.hkl |
| 181261 | 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 2/23/39. |
2233900.cif 2233900.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. |
2233900.cif 2233900.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233900.cif 2233900.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. | 2233900.cif 2233900.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233900.cif 2233900.hkl |
| 51152 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233900 via cif-deposit CGI script. |
2233900.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.