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Information card for entry 1507257
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1507257.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H22 O6 |
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Calculated formula | C13 H22 O6 |
SMILES | O1[C@@]2(CCC[C@](C2)(C(=O)O)C1(CC)CC)C(=O)O.O.O1[C@]2(CCC[C@@](C2)(C(=O)O)C1(CC)CC)C(=O)O.O |
Title of publication | Controlled incorporation of water molecules into carboxy hydrogen-bond networks: a designed approach. |
Authors of publication | Pérez, Cirilo; Rodríguez, Matías L; Foces-Foces, Concepción; Pérez-Hernández, Natalia; Pérez, Ricardo; Martín, Julio D |
Journal of publication | Organic letters |
Year of publication | 2003 |
Journal volume | 5 |
Journal issue | 5 |
Pages of publication | 641 - 644 |
a | 6.484 ± 0.003 Å |
b | 7.662 ± 0.002 Å |
c | 14.752 ± 0.002 Å |
α | 88.339 ± 0.016° |
β | 83.2 ± 0.02° |
γ | 73.26 ± 0.03° |
Cell volume | 696.9 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1014 |
Residual factor for significantly intense reflections | 0.0457 |
Weighted residual factors for significantly intense reflections | 0.1134 |
Weighted residual factors for all reflections included in the refinement | 0.1416 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.89 |
Diffraction radiation wavelength | 0.71069 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/1507257.html
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Users of the data should acknowledge the original authors of the
structural data.