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Information card for entry 2312777
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Coordinates | 2312777.cif |
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Original IUCr paper | HTML |
Chemical name | Ethyl 8-methoxy-2-oxo-2<i>H</i>-1-benzopyran-3-carboxylate |
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Formula | C13 H12 O5 |
Calculated formula | C13 H12 O5 |
Title of publication | Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent. |
Authors of publication | Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C. |
Journal of publication | Acta crystallographica. Section C, Structural chemistry |
Year of publication | 2025 |
Journal volume | 81 |
Journal issue | 3 |
Pages of publication | 170 - 180 |
a | 6.8708 ± 0.0003 Å |
b | 10.6766 ± 0.0005 Å |
c | 15.7872 ± 0.0008 Å |
α | 90° |
β | 100.253 ± 0.002° |
γ | 90° |
Cell volume | 1139.6 ± 0.09 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0403 |
Residual factor for significantly intense reflections | 0.0352 |
Weighted residual factors for significantly intense reflections | 0.0944 |
Weighted residual factors for all reflections included in the refinement | 0.0993 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
297905 (current) | 2025-02-27 | cif/ Adding structures of 2312774, 2312775, 2312776, 2312777, 2312778, 2312779 via cif-deposit CGI script. |
2312777.cif |
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Users of the data should acknowledge the original authors of the
structural data.