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Information card for entry 2237324
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| Coordinates | 2237324.cif |
|---|---|
| Structure factors | 2237324.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Benzyl-3-hydroxy-3-(2-imino-3-methyl-5-oxoimidazolidin-4-yl)- 2,3-dihydro-1<i>H</i>-indol-2-one |
|---|---|
| Formula | C19 H18 N4 O3 |
| Calculated formula | C19 H18 N4 O3 |
| SMILES | O=C1N=C(N([C@@H]1[C@@]1(O)C(=O)N(c2c1cccc2)Cc1ccccc1)C)N.O=C1N=C(N([C@H]1[C@]1(O)C(=O)N(c2c1cccc2)Cc1ccccc1)C)N |
| Title of publication | <i>rac</i>-<i>N</i>-Benzylisatincreatinine (unknown solvate) |
| Authors of publication | Penthala, Narsimha Reddy; Crooks, Peter A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o290 - o291 |
| a | 13.4466 ± 0.0002 Å |
| b | 10.6921 ± 0.0002 Å |
| c | 27.2057 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3911.43 ± 0.12 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.04 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181295 (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 2/23/73. |
2237324.cif 2237324.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. |
2237324.cif 2237324.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. | 2237324.cif 2237324.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237324.cif 2237324.hkl |
| 75335 | 2013-03-09 | cif/ Adding structures of 2237324 via cif-deposit CGI script. |
2237324.cif |
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Users of the data should acknowledge the original authors of the
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