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Information card for entry 2235605
Preview
| Coordinates | 2235605.cif |
|---|---|
| Structure factors | 2235605.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 9-[(2-Methoxybenzyl)amino]-5-(3,4,5-trimethoxyphenyl)-5,5a,8a,9- tetrahydrofuro[3',4':6,7]naphtho[2,3-<i>d</i>][1,3]dioxol-6(8<i>H</i>)-one |
|---|---|
| Formula | C30 H31 N O8 |
| Calculated formula | C30 H31 N O8 |
| SMILES | O(C)c1ccccc1CN[C@@H]1c2cc3OCOc3cc2[C@H]([C@H]2C(=O)OC[C@H]12)c1cc(OC)c(OC)c(OC)c1 |
| Title of publication | 9-[(2-Methoxybenzyl)amino]-5-(3,4,5-trimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-<i>d</i>][1,3]dioxol-6(8<i>H</i>)-one |
| Authors of publication | Shi, Shaoyu; Tian, Danli; Luo, Gang; Ai, Ting; Chen, Hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2045 |
| a | 9.6203 ± 0.0019 Å |
| b | 12.87 ± 0.003 Å |
| c | 21.227 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2628.2 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.069 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.89 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235605.cif 2235605.hkl |
| 181278 | 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 2/23/56. |
2235605.cif 2235605.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. |
2235605.cif 2235605.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235605.cif 2235605.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. | 2235605.cif 2235605.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235605.cif 2235605.hkl |
| 64076 | 2012-08-11 | cif/ Adding structures of 2235605 via cif-deposit CGI script. |
2235605.cif |
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Users of the data should acknowledge the original authors of the
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