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Information card for entry 2238473
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| Coordinates | 2238473.cif |
|---|---|
| Structure factors | 2238473.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Benzyl-1-{[3-(4-chlorophenyl)isoxazol-5-yl]methyl}-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one |
|---|---|
| Formula | C24 H18 Cl N3 O2 |
| Calculated formula | C24 H18 Cl N3 O2 |
| SMILES | Clc1ccc(cc1)c1noc(c1)CN1C(=O)N(c2c1cccc2)Cc1ccccc1 |
| Title of publication | 3-Benzyl-1-{[3-(4-chlorophenyl)isoxazol-5-yl]methyl}-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one |
| Authors of publication | Kandri Rodi, Youssef; Haoudi, Amal; Capet, Frédéric; Rolando, Christian; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1451 |
| a | 8.5427 ± 0.0002 Å |
| b | 9.829 ± 0.0002 Å |
| c | 13.2658 ± 0.0003 Å |
| α | 81.133 ± 0.001° |
| β | 78.763 ± 0.001° |
| γ | 64.343 ± 0.001° |
| Cell volume | 981.73 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.06 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (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 2/23/84. |
2238473.cif 2238473.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. |
2238473.cif 2238473.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238473.cif 2238473.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238473.cif 2238473.hkl |
| 88593 | 2013-10-02 | cif/ Adding structures of 2238473 via cif-deposit CGI script. |
2238473.cif |
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Users of the data should acknowledge the original authors of the
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