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Information card for entry 8102603
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| Coordinates | 8102603.cif |
|---|---|
| External links | ChemSpider |
| Formula | C11 H8 O5 |
|---|---|
| Calculated formula | C11 H8 O5 |
| SMILES | c1(=O)c(cc2cccc(c2o1)OC)C(=O)O |
| Title of publication | Crystal structure of 8-methoxy-2-oxo-2H-chromene-3-carboxylic acid, C11H8O5 |
| Authors of publication | Xiaochuan Li; Bingcai Wang; Young-A Son; Jiange Wang; Sheng Wang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 1 |
| Pages of publication | 65 |
| a | 5.1525 ± 0.0006 Å |
| b | 19.922 ± 0.002 Å |
| c | 9.4581 ± 0.0011 Å |
| α | 90° |
| β | 100.468 ± 0.001° |
| γ | 90° |
| Cell volume | 954.7 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0396 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102603.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102603.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102603.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102603.cif |
| 13342 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102603 via cif-deposit CGI script. |
8102603.cif |
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Users of the data should acknowledge the original authors of the
structural data.