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Information card for entry 4506717
Preview
| Coordinates | 4506717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | benzoylcarvacryl thiourea |
|---|---|
| Formula | C18 H20 N2 O2 S |
| Calculated formula | C18 H20 N2 O2 S |
| SMILES | S=C(NC(=O)c1ccccc1)Nc1c(cc(O)c(c1)C)C(C)C |
| Title of publication | Tracing a Common “Origin” of Phase Transformation, Polymorphism, Disorder, Isosterism, and Isostructuralism in Fluorobenzoylcarvacryl Thiourea |
| Authors of publication | Dikundwar, Amol G.; Pete, Umesh D.; Zade, Chetan M.; Bendre, Ratnamala S.; Guru Row, Tayur N. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 4530 |
| a | 23.4872 ± 0.0011 Å |
| b | 10.7385 ± 0.0005 Å |
| c | 13.6376 ± 0.0008 Å |
| α | 90° |
| β | 98.421 ± 0.005° |
| γ | 90° |
| Cell volume | 3402.6 ± 0.3 Å3 |
| Cell temperature | 110 ± 1 K |
| Ambient diffraction temperature | 110 ± 1 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 | 0.0664 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506717.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4506717.cif |
| 179603 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/67. |
4506717.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506717.cif |
| 71775 | 2013-01-21 | cif/ Adding structures of 4506717 via cif-deposit CGI script. |
4506717.cif |
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Users of the data should acknowledge the original authors of the
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