Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545057
Preview
| Coordinates | 1545057.cif |
|---|---|
| Structure factors | 1545057.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 9-Fluoro-2,4,4a,6-tetrahydrospiro[benzo[<i>c</i>]chromene-3,2'-[1,3]dioxolane] |
|---|---|
| Formula | C15 H15 F O3 |
| Calculated formula | C15 H15 F O3 |
| SMILES | Fc1ccc2COC3CC4(OCCO4)CC=C3c2c1 |
| Title of publication | 9-Fluoro-2,4,4a,6-tetrahydrospiro[benzo[<i>c</i>]chromene-3,2'-[1,3]dioxolane] |
| Authors of publication | Ayswariya, I.; Rajalakshmi, P.; Krishnakumar, R.V.; Srinivasan, N. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | x170045 |
| a | 7.0373 ± 0.0004 Å |
| b | 20.7068 ± 0.0014 Å |
| c | 8.4725 ± 0.0006 Å |
| α | 90° |
| β | 92.088 ± 0.003° |
| γ | 90° |
| Cell volume | 1233.79 ± 0.14 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0952 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190611 (current) | 2017-01-18 | cif/ hkl/ Adding structures of 1545057 via cif-deposit CGI script. |
1545057.cif 1545057.hkl |
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.