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Information card for entry 4501018
Preview
| Coordinates | 4501018.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4,7-dimethyl-2H-chromen-2-one |
|---|---|
| Formula | C11 H10 O2 |
| Calculated formula | C11 H10 O2 |
| SMILES | o1c2cc(ccc2c(cc1=O)C)C |
| Title of publication | On the Possibility of Tuning Molecular Edges To Direct Supramolecular Self-Assembly in Coumarin Derivatives through Cooperative Weak Forces: Crystallographic and Hirshfeld Surface Analyses |
| Authors of publication | Seth, Saikat Kumar; Sarkar, Debayan; Jana, Atish Dipankar; Kar, Tanusree |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 4837 |
| a | 7.0118 ± 0.0013 Å |
| b | 7.3848 ± 0.0017 Å |
| c | 9.9023 ± 0.0017 Å |
| α | 95.805 ± 0.002° |
| β | 106.502 ± 0.003° |
| γ | 110.677 ± 0.002° |
| Cell volume | 448.21 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0552 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
4501018.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. |
4501018.cif |
| 179541 | 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 4/50/10. |
4501018.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501018.cif |
| 34728 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501018 via cif-deposit CGI script. |
4501018.cif |
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Users of the data should acknowledge the original authors of the
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