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Information card for entry 2236831
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| Coordinates | 2236831.cif |
|---|---|
| Structure factors | 2236831.hkl |
| Original IUCr paper | HTML |
| Common name | acetyldihydromicromylin A |
|---|---|
| Chemical name | (1<i>R</i>,3<i>R</i>,4<i>R</i>,6<i>S</i>)-4-(7-Methoxy-2-oxo-2<i>H</i>- chromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl acetate |
| Formula | C17 H16 O7 |
| Calculated formula | C17 H16 O7 |
| SMILES | COc1cc2oc(=O)ccc2cc1[C@H]1O[C@H]([C@]2([C@@H]1O2)C)OC(C)=O |
| Title of publication | (1<i>R</i>,3<i>R</i>,4<i>R</i>,6<i>S</i>)-4-(7-Methoxy-2-oxo-2<i>H</i>-chromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl acetate |
| Authors of publication | Phakhodee, Wong; Laphookhieo, Surat; Prior, Timothy John; Rujiwatra, Apinpus |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3421 - o3422 |
| a | 10.4825 ± 0.0016 Å |
| b | 6.9213 ± 0.0009 Å |
| c | 11.0212 ± 0.0018 Å |
| α | 90° |
| β | 95.97 ± 0.007° |
| γ | 90° |
| Cell volume | 795.3 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0592 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1236 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181290 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/68. |
2236831.cif 2236831.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236831.cif 2236831.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236831.cif 2236831.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236831.cif 2236831.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236831.cif 2236831.hkl |
| 71081 | 2013-01-18 | cif/ Adding structures of 2236831 via cif-deposit CGI script. |
2236831.cif |
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Users of the data should acknowledge the original authors of the
structural data.