Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018688
Preview
| Coordinates | 2018688.cif |
|---|---|
| Structure factors | 2018688.hkl |
| Original IUCr paper | HTML |
| Chemical name | (8-Methyl-4<i>H</i>-chromeno[4,3-<i>c</i>]isoxazol-3-yl)methanol monohydrate |
|---|---|
| Formula | C12 H13 N O4 |
| Calculated formula | C12 H13 N O4 |
| SMILES | OCc1onc2c1COc1c2cc(cc1)C.O |
| Title of publication | Supramolecular sheets in (4<i>H</i>-chromeno[4,3-<i>c</i>]isoxazol-3-yl)methanol and its hydrated 8-methyl-substituted 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 | 11 |
| Pages of publication | o481 - o484 |
| a | 31.2492 ± 0.0005 Å |
| b | 4.6714 ± 0.0001 Å |
| c | 17.3083 ± 0.0004 Å |
| α | 90° |
| β | 121.03 ± 0.002° |
| γ | 90° |
| Cell volume | 2165.06 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0691 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1228 |
| Weighted residual factors for all reflections included in the refinement | 0.1334 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180855 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86. |
2018688.cif 2018688.hkl |
| 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. |
2018688.cif 2018688.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018688.cif 2018688.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018688.cif 2018688.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018688.cif 2018688.hkl |
| 70315 | 2012-12-21 | cif/ Adding structures of 2018687, 2018688 via cif-deposit CGI script. |
2018688.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.