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Information card for entry 2240966
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| Coordinates | 2240966.cif |
|---|---|
| Structure factors | 2240966.hkl |
| Original paper (by DOI) | HTML |
| Common name | 7,8-Benzocoumarin-4-acetic acid |
|---|---|
| Chemical name | 2-(2-Oxo-2<i>H</i>-benzo[<i>h</i>]chromen-4-yl)acetic acid |
| Formula | C15 H10 O4 |
| Calculated formula | C15 H10 O4 |
| SMILES | c1(cc(=O)oc2c1ccc1ccccc21)CC(=O)O |
| Title of publication | Crystal structure of 7,8-benzocoumarin-4-acetic acid |
| Authors of publication | Swamy, R. Ranga; Gowda, Ramakrishna; Gowda, K. V. Arjuna; Basanagouda, Mahantesha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o617 - o618 |
| a | 13.4231 ± 0.0004 Å |
| b | 8.9892 ± 0.0003 Å |
| c | 18.8407 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2273.37 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.082 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240966.cif 2240966.hkl |
| 153023 | 2015-08-07 | cif/ hkl/ Adding structures of 2240966 via cif-deposit CGI script. |
2240966.cif 2240966.hkl |
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Users of the data should acknowledge the original authors of the
structural data.