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Information card for entry 2023472
Preview
Coordinates | 2023472.cif |
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Original IUCr paper | HTML |
Chemical name | 4-Methoxybicyclo[3.3.1]non-3-ene-2,9-dione |
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Formula | C10 H12 O3 |
Calculated formula | C10 H12 O3 |
SMILES | O=C1C=C(OC)[C@@H]2CCC[C@H]1C2=O |
Title of publication | Synthesis and crystal structure analysis of substituted bi-cyclo-[3.3.1]nona-nones. |
Authors of publication | König, Julien A; Morgenstern, Bernd; Jauch, Johann |
Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
Year of publication | 2025 |
Journal volume | 81 |
Journal issue | Pt 5 |
Pages of publication | 405 - 411 |
a | 6.4819 ± 0.0004 Å |
b | 7.4766 ± 0.0005 Å |
c | 9.0627 ± 0.0005 Å |
α | 90° |
β | 99.546 ± 0.002° |
γ | 90° |
Cell volume | 433.12 ± 0.05 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 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 | 0.0314 |
Residual factor for significantly intense reflections | 0.0296 |
Weighted residual factors for significantly intense reflections | 0.0728 |
Weighted residual factors for all reflections included in the refinement | 0.0744 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
299926 (current) | 2025-06-03 | cif/ Updating files of 2023472, 2023473, 2023474, 2023475 Original log message: Adding full bibliography for 2023472--2023475.cif. |
2023472.cif |
299328 | 2025-04-18 | cif/ Adding structures of 2023472, 2023473, 2023474, 2023475 via cif-deposit CGI script. |
2023472.cif |
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Users of the data should acknowledge the original authors of the
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