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Information card for entry 7244292
Preview
Coordinates | 7244292.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | resorcylic acid DMF solvate |
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Formula | C10 H13 N O5 |
Calculated formula | C10 H13 N O5 |
SMILES | O=CN(C)C.O=C(O)c1ccc(O)cc1O |
Title of publication | Steric influence on solvate formation – a comparison of resorcylic acid and two brominated derivatives |
Authors of publication | Edkins, Katharina; Tweedy, Jane; Fung, Stephanie; Edkins, Robert M. |
Journal of publication | CrystEngComm |
Year of publication | 2022 |
a | 12.32 ± 0.004 Å |
b | 24.91 ± 0.007 Å |
c | 7.009 ± 0.002 Å |
α | 90° |
β | 96.322 ± 0.007° |
γ | 90° |
Cell volume | 2137.9 ± 1.1 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 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 | 0.1352 |
Residual factor for significantly intense reflections | 0.0928 |
Weighted residual factors for significantly intense reflections | 0.214 |
Weighted residual factors for all reflections included in the refinement | 0.2537 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.843 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | Synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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272229 (current) | 2022-01-26 | cif/ Adding structures of 7244280, 7244281, 7244282, 7244283, 7244284, 7244285, 7244286, 7244287, 7244288, 7244289, 7244290, 7244291, 7244292, 7244293, 7244294, 7244295, 7244296 via cif-deposit CGI script. |
7244292.cif |
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