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Information card for entry 7207262
Preview
Coordinates | 7207262.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H16 O5 |
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Calculated formula | C17 H16 O5 |
SMILES | O1[C@@H](OC(=O)c2cc3ccccc3cc12)[C@H]1COC(O1)(C)C |
Title of publication | Crystal packing in the 2-R,4-oxo-[1,3-a/b]-naphthodioxanes ‒ Hirshfeld surface analysis and melting point correlation |
Authors of publication | Grabowsky, Simon; Dean, Pamela M.; Skelton, Brian W.; Sobolev, Alexandre N.; Spackman, Mark A.; White, Allan H. |
Journal of publication | CrystEngComm |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 3 |
Pages of publication | 1083 |
a | 10.6142 ± 0.0002 Å |
b | 5.8945 ± 0.0001 Å |
c | 11.1109 ± 0.0002 Å |
α | 90° |
β | 90.093 ± 0.002° |
γ | 90° |
Cell volume | 695.16 ± 0.02 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0371 |
Residual factor for significantly intense reflections | 0.033 |
Weighted residual factors for significantly intense reflections | 0.0832 |
Weighted residual factors for all reflections included in the refinement | 0.0843 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7207262.html
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