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Information card for entry 2236636
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| Coordinates | 2236636.cif |
|---|---|
| Structure factors | 2236636.hkl |
| Original IUCr paper | HTML |
| Common name | (1<i>S</i>,8<i>R</i>,15<i>S</i>,19<i>R</i>)-17-Benzyl-17- azapentacyclo[6.6.5.0^2,7^.0^9,14^.0^15,19^]nonadeca- 2(7),3,5,9(14),10,12-hexaene chloroform monosolvate |
|---|---|
| Formula | C26 H24 Cl3 N |
| Calculated formula | C26 H24 Cl3 N |
| SMILES | N1(C[C@@H]2C3c4ccccc4C(c4ccccc34)[C@@H]2C1)Cc1ccccc1.C(Cl)(Cl)Cl |
| Title of publication | (1<i>S</i>,8<i>R</i>,15<i>S</i>,19<i>R</i>)-17-Benzyl-17-azapentacyclo[6.6.5.0^2,7^.0^9,14^.0^15,19^]nonadeca-2(7),3,5,9(14),10,12-hexaene chloroform monosolvate |
| Authors of publication | Bratko, Ielyzaveta; Ladeira, Sonia; Saffon, Nathalie; Teuma, Emmanuelle; Gómez, Montserrat |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2881 |
| a | 8.6455 ± 0.0002 Å |
| b | 10.7338 ± 0.0003 Å |
| c | 12.331 ± 0.0003 Å |
| α | 90° |
| β | 99.055 ± 0.001° |
| γ | 90° |
| Cell volume | 1130.04 ± 0.05 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0465 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.1186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181288 (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 2/23/66. |
2236636.cif 2236636.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. |
2236636.cif 2236636.hkl |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
2236636.cif 2236636.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236636.cif 2236636.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. | 2236636.cif 2236636.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. |
2236636.cif 2236636.hkl |
| 70231 | 2012-12-21 | cif/ Adding structures of 2236636 via cif-deposit CGI script. |
2236636.cif |
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