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Information card for entry 2018571
Preview
| Coordinates | 2018571.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (9-Fluoro-4<i>H</i>-chromeno[4,3-<i>c</i>]isoxazol-3-yl)methanol |
|---|---|
| Formula | C11 H8 F N O3 |
| Calculated formula | C11 H8 F N O3 |
| SMILES | Fc1c2c3noc(c3COc2ccc1)CO |
| Title of publication | Supramolecular networks in (9-fluoro-4<i>H</i>-chromeno[4,3-<i>c</i>]isoxazol-3-yl)methanol and its 9-chloro analogue at 100K |
| Authors of publication | Rajalakshmi, P.; Srinivasan, N.; Krishnakumar, R. V.; Razak, Ibrahim Abdul; Rosli, Mohd Mustaqim |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o288 - o293 |
| a | 14.1516 ± 0.0002 Å |
| b | 7.0064 ± 0.0001 Å |
| c | 18.3134 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1815.81 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0624 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1109 |
| Weighted residual factors for all reflections included in the refinement | 0.1226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018571.cif |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018571.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018571.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018571.cif |
| 65976 | 2012-09-06 | cif/ Adding structures of 2018571, 2018572 via cif-deposit CGI script. |
2018571.cif |
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Users of the data should acknowledge the original authors of the
structural data.