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Information card for entry 2240167
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| Coordinates | 2240167.cif |
|---|---|
| Structure factors | 2240167.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac</i>-Methyl (11a<i>R</i>*,12<i>S</i>*,13<i>R</i>*,15a<i>S</i>*,15b<i>S</i>*)-11-oxo-11,11a,12,13-tetrahydro-9<i>H</i>,15b<i>H</i>-13,15a-epoxyisoindolo[1,2-<i>c</i>]pyrrolo[1,2-<i>a</i>][1,4]benzodiazepine-12-carboxylate |
|---|---|
| Formula | C21 H18 N2 O4 |
| Calculated formula | C21 H18 N2 O4 |
| SMILES | O=C1N2Cc3c(n4cccc4[C@H]2[C@@]24[C@H]1[C@@H]([C@@H](C=C2)O4)C(=O)OC)cccc3.O=C1N2Cc3c(n4cccc4[C@@H]2[C@]24[C@@H]1[C@H]([C@H](C=C2)O4)C(=O)OC)cccc3 |
| Title of publication | Crystal strucutre of <i>rac</i>-methyl (11a<i>R</i>*,12<i>S</i>*,13<i>R</i>*,15a<i>S</i>*,15b<i>S</i>*)-11-oxo-11,11a,12,13-tetrahydro-9<i>H</i>,15b<i>H</i>-13,15a-epoxyisoindolo[1,2-<i>c</i>]pyrrolo[1,2-<i>a</i>][1,4]benzodiazepine-12-carboxylate |
| Authors of publication | Zaytsev, Vladimir P.; Orlova, Daria N.; Gurbanov, Atash V.; Zubkov, Fedor I.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1225 - o1226 |
| a | 8.1565 ± 0.0003 Å |
| b | 14.2567 ± 0.0005 Å |
| c | 14.6664 ± 0.0005 Å |
| α | 90° |
| β | 98.21 ± 0.001° |
| γ | 90° |
| Cell volume | 1688 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0526 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240167.cif 2240167.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240167.cif 2240167.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240167.cif 2240167.hkl |
| 126285 | 2014-11-06 | cif/ hkl/ Adding structures of 2240167 via cif-deposit CGI script. |
2240167.cif 2240167.hkl |
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Users of the data should acknowledge the original authors of the
structural data.