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Information card for entry 2237571
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| Coordinates | 2237571.cif |
|---|---|
| Structure factors | 2237571.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Allyl-5-nitro-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one |
|---|---|
| Formula | C10 H9 N3 O3 |
| Calculated formula | C10 H9 N3 O3 |
| SMILES | c1(cc2c(cc1)N(C(=O)N2)CC=C)N(=O)=O |
| Title of publication | 1-Allyl-5-nitro-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one |
| Authors of publication | Ouzidan, Younès; Kandri Rodi, Youssef; Kandri Rodi, Adiba; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o431 |
| a | 8.3246 ± 0.0003 Å |
| b | 14.9567 ± 0.0006 Å |
| c | 16.4461 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2047.68 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1533 |
| Weighted residual factors for all reflections included in the refinement | 0.1681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181297 (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 2/23/75. |
2237571.cif 2237571.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. |
2237571.cif 2237571.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237571.cif 2237571.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237571.cif 2237571.hkl |
| 78872 | 2013-04-02 | cif/ Adding structures of 2237571 via cif-deposit CGI script. |
2237571.cif |
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Users of the data should acknowledge the original authors of the
structural data.