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Information card for entry 2237128
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| Coordinates | 2237128.cif |
|---|---|
| Structure factors | 2237128.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-[3a-(4-Bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3,3a,8b-tetrahydro-1<i>H</i>-cyclopenta[<i>b</i>]benzofuran-1-yl]formamide monohydrate |
|---|---|
| Formula | C26 H26 Br N O6 |
| Calculated formula | C26 H26 Br N O6 |
| SMILES | Brc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@@]3(O)[C@H](NC=O)C[C@@H]2c2ccccc2)cc1.O.Brc1ccc([C@]23Oc4c(c(OC)cc(OC)c4)[C@]3(O)[C@@H](NC=O)C[C@H]2c2ccccc2)cc1.O |
| Title of publication | <i>N</i>-[3a-(4-Bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3,3a,8b-tetrahydro-1<i>H</i>-cyclopenta[<i>b</i>]benzofuran-1-yl]formamide monohydrate |
| Authors of publication | Aubert, Emmanuel; Thuaud, Frédéric; Ribeiro, Nigel; Désaubry, Laurent; Espinosa, Enrique |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o52 - o53 |
| a | 8.5941 ± 0.0002 Å |
| b | 12.1107 ± 0.0004 Å |
| c | 12.6642 ± 0.0003 Å |
| α | 70.537 ± 0.002° |
| β | 73.495 ± 0.002° |
| γ | 73.898 ± 0.002° |
| Cell volume | 1166.98 ± 0.06 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0278 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0735 |
| Weighted residual factors for all reflections included in the refinement | 0.0736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181293 (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 2/23/71. |
2237128.cif 2237128.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. |
2237128.cif 2237128.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237128.cif 2237128.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. | 2237128.cif 2237128.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237128.cif 2237128.hkl |
| 73337 | 2013-02-20 | cif/ Adding structures of 2237128 via cif-deposit CGI script. |
2237128.cif |
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