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Information card for entry 2020800
Preview
| Coordinates | 2020800.cif |
|---|---|
| Structure factors | 2020800.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 3a-acetyl-3-(4-bromophenyl)-4-oxo-1-phenyl-3,3a,4,9b-tetrahydro-1<i>H</i>-furo[3,4-<i>c</i>]chromene-1-carboxylate xylene monosolvate |
|---|---|
| Formula | C35 H31 Br O6 |
| Calculated formula | C35 H31 Br O6 |
| SMILES | Brc1ccc([C@H]2[C@]3([C@@H]([C@@](C(=O)OC)(c4ccccc4)O2)c2c(cccc2)OC3=O)C(=O)C)cc1.c1(ccc(cc1)C)C.Brc1ccc([C@@H]2[C@@]3([C@H]([C@](C(=O)OC)(c4ccccc4)O2)c2c(cccc2)OC3=O)C(=O)C)cc1.c1(ccc(cc1)C)C |
| Title of publication | Three isostructural solvates of a tetrahydrofurochromenone derivative |
| Authors of publication | Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan; Karthik, Govindaraju; Reddy, Basi Venkata Subba |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 407 - 413 |
| a | 8.2587 ± 0.0006 Å |
| b | 12.7841 ± 0.0009 Å |
| c | 15.6238 ± 0.0011 Å |
| α | 66.446 ± 0.001° |
| β | 76.634 ± 0.001° |
| γ | 86.03 ± 0.001° |
| Cell volume | 1470.67 ± 0.18 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020800.cif 2020800.hkl |
| 199089 | 2017-07-25 | cif/ hkl/ Adding structures of 2020798, 2020799, 2020800 via cif-deposit CGI script. |
2020800.cif 2020800.hkl |
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